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/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H81-729ef530/inputs/seq.fa: 2 curr_seq: _AUCCUUCCAUCUCAGCCUCCU_ curr_seq: _AGGAGGCUGAGAUGGAAGGAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUCCUUCCAUCUCAGCCUCCU chainId: B, chainSeq: AGGAGGCUGAGAUGGAAGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.420966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.420966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954197 (E_RNA) where: Base-Base interactions energy: -4.721 where: short stacking energy: -4.721 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: 756.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -393.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.273564 (E_RNA) where: Base-Base interactions energy: -294.360 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.683 local terms energy: -113.046460 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -301.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.174809 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.264 local terms energy: -114.755770 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -369.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.863258 (E_RNA) where: Base-Base interactions energy: -268.887 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.298 local terms energy: -106.678634 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -341.189296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.189296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.765677 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.379 local terms energy: -110.882216 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -384.539429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.539429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.700705 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.037 local terms energy: -103.387895 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -305.982977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.958286 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.075 local terms energy: -98.101678 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 14.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -305.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.142467 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.448 local terms energy: -96.646876 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 14.088 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -426.684503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.943084 (E_RNA) where: Base-Base interactions energy: -321.713 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.538 local terms energy: -109.691597 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -303.094862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426133 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.240 local terms energy: -99.737730 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 14.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -288.344887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767646 (E_RNA) where: Base-Base interactions energy: -224.101 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.912 local terms energy: -77.753801 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 14.423 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -408.151666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.151666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.740650 (E_RNA) where: Base-Base interactions energy: -297.030 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.105 local terms energy: -122.605001 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -387.547316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.547316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033357 (E_RNA) where: Base-Base interactions energy: -279.857 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.650 local terms energy: -119.949944 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 12.486 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -352.870098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.870098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957229 (E_RNA) where: Base-Base interactions energy: -268.350 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.206 local terms energy: -92.402137 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 8.087 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -447.783131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.783131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.795221 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.055 local terms energy: -120.663494 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -399.342068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422800 (E_RNA) where: Base-Base interactions energy: -300.927 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.676 local terms energy: -100.820106 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -369.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.756576 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.547 local terms energy: -115.915913 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 12.388 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -353.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.585129 (E_RNA) where: Base-Base interactions energy: -266.507 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.297 local terms energy: -98.258016 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -439.405188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.405188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919495 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.574 local terms energy: -117.775431 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -339.897688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.897688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.963076 (E_RNA) where: Base-Base interactions energy: -252.493 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.519 local terms energy: -109.323324 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 22.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -367.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153792 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.331 local terms energy: -104.779936 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.730039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.730039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.785419 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.177 local terms energy: -119.561027 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.271013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.271013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.058683 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.157 local terms energy: -114.178695 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 8.788 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -451.286823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.286823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.896930 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.184 local terms energy: -121.461159 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -369.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.620911 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.424 local terms energy: -101.174503 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 13.938 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -393.105183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666499 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.264 local terms energy: -98.274832 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -395.923657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654435 (E_RNA) where: Base-Base interactions energy: -307.463 where: short stacking energy: -114.470 Base-Backbone interact. energy: 1.387 local terms energy: -95.577893 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -463.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.018495 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.005 local terms energy: -130.930669 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 3.941 (S_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: 4 Temperature: 1.250000 Total energy: -387.650241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859567 (E_RNA) where: Base-Base interactions energy: -281.567 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.138 local terms energy: -112.894142 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -374.790491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053220 (E_RNA) where: Base-Base interactions energy: -287.240 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.575 local terms energy: -100.510568 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -395.478329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.403821 (E_RNA) where: Base-Base interactions energy: -294.558 where: short stacking energy: -114.940 Base-Backbone interact. energy: 0.078 local terms energy: -114.403005 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.008405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.221189 (E_RNA) where: Base-Base interactions energy: -326.268 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.573 local terms energy: -110.380089 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -462.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.376164 (E_RNA) where: Base-Base interactions energy: -345.422 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.073 local terms energy: -119.880915 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -397.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605905 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -95.486 Base-Backbone interact. energy: 1.235 local terms energy: -122.540638 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.500906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.500906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.113399 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.504 local terms energy: -109.908258 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -367.142410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849319 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -85.727 Base-Backbone interact. energy: 0.643 local terms energy: -89.135533 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -452.047884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.100509 (E_RNA) where: Base-Base interactions energy: -341.256 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.165 local terms energy: -122.680084 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 12.053 (S_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: 5 Temperature: 1.200000 Total energy: -415.064075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.990254 (E_RNA) where: Base-Base interactions energy: -300.842 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.778 local terms energy: -124.369951 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 10.926 (S_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: 5 Temperature: 1.250000 Total energy: -392.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.040022 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -110.150 Base-Backbone interact. energy: -1.053 local terms energy: -109.976162 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 9.633 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -387.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.757320 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -109.809 Base-Backbone interact. energy: 0.171 local terms energy: -111.275977 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -412.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.938699 (E_RNA) where: Base-Base interactions energy: -315.473 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.569 local terms energy: -109.812171 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -479.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168001 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.345 local terms energy: -125.431331 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -451.166414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.831950 (E_RNA) where: Base-Base interactions energy: -328.429 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.622 local terms energy: -125.780991 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 3.666 (S_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: 6 Temperature: 1.000000 Total energy: -442.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.273502 (E_RNA) where: Base-Base interactions energy: -331.152 where: short stacking energy: -117.206 Base-Backbone interact. energy: -1.202 local terms energy: -119.919754 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -26.337 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -376.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.817686 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.341 local terms energy: -127.516309 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 13.105 (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: 6 Temperature: 1.100000 Total energy: -458.976814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.276721 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -121.903 Base-Backbone interact. energy: -1.135 local terms energy: -123.344855 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -378.122651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933129 (E_RNA) where: Base-Base interactions energy: -289.073 where: short stacking energy: -97.956 Base-Backbone interact. energy: 0.158 local terms energy: -96.018331 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.957197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.957197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.233500 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -121.762 Base-Backbone interact. energy: 0.373 local terms energy: -121.886697 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 12.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -392.619233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.980584 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.109 local terms energy: -110.303029 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 8.361 (S_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: 6 Temperature: 1.300000 Total energy: -437.126746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.126746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423826 (E_RNA) where: Base-Base interactions energy: -320.730 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.849 local terms energy: -128.844412 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -379.656830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.656830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198540 (E_RNA) where: Base-Base interactions energy: -278.508 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.727 local terms energy: -115.963745 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 15.542 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -481.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.526232 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -116.326 Base-Backbone interact. energy: 1.351 local terms energy: -135.354389 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -496.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612663 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -129.504 Base-Backbone interact. energy: -2.003 local terms energy: -135.033679 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.102295 (E_RNA) where: Base-Base interactions energy: -326.385 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.326 local terms energy: -116.199396 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -476.610985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.651380 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.165 local terms energy: -139.206578 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 9.040 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.646981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995333 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.303 local terms energy: -102.938027 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -438.723297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.410577 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.308 local terms energy: -118.246534 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 11.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -399.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.391535 (E_RNA) where: Base-Base interactions energy: -291.086 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.534 local terms energy: -117.771914 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 9.797 (S_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: 7 Temperature: 1.250000 Total energy: -433.947673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.947673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.907948 (E_RNA) where: Base-Base interactions energy: -325.738 where: short stacking energy: -130.303 Base-Backbone interact. energy: 0.432 local terms energy: -119.601792 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -391.223523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.223523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004323 (E_RNA) where: Base-Base interactions energy: -291.817 where: short stacking energy: -105.577 Base-Backbone interact. energy: -1.230 local terms energy: -108.956893 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -400.762758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.221409 (E_RNA) where: Base-Base interactions energy: -297.570 where: short stacking energy: -113.935 Base-Backbone interact. energy: 2.993 local terms energy: -124.644236 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 18.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -493.630503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.149556 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.601 local terms energy: -121.340378 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -492.767419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.767419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019164 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.174 local terms energy: -132.500815 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -481.869991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211927 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.233 local terms energy: -129.059822 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.423246 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.469 local terms energy: -119.629524 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 8.939 (S_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: 8 Temperature: 1.100000 Total energy: -456.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608038 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.039 local terms energy: -130.971010 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 2.714 (S_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: 8 Temperature: 1.150000 Total energy: -390.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.533269 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -111.426 Base-Backbone interact. energy: 0.480 local terms energy: -114.499932 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -436.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729993 (E_RNA) where: Base-Base interactions energy: -332.960 where: short stacking energy: -137.863 Base-Backbone interact. energy: 1.456 local terms energy: -119.225814 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 14.064 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -414.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.398384 (E_RNA) where: Base-Base interactions energy: -320.883 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.193 local terms energy: -104.322497 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 10.736 (S_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: 8 Temperature: 1.300000 Total energy: -398.215277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021845 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.633 local terms energy: -111.525577 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -404.849588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.849588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.086917 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -116.449 Base-Backbone interact. energy: 2.154 local terms energy: -100.986061 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 7.237 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -485.583356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.583356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.317846 (E_RNA) where: Base-Base interactions energy: -363.203 where: short stacking energy: -135.681 Base-Backbone interact. energy: -2.153 local terms energy: -127.962024 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -31.808 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: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -491.564755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.564755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.840048 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -122.999 Base-Backbone interact. energy: -0.105 local terms energy: -126.897944 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -489.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.795028 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.207 local terms energy: -131.464819 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 2.597 (S_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: 9 Temperature: 1.050000 Total energy: -472.548028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.548028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.707905 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -127.902 Base-Backbone interact. energy: 1.270 local terms energy: -117.884622 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -473.758220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.758220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849603 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.211 local terms energy: -120.802210 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -522.136291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.566782 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.317 local terms energy: -130.197702 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.553 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: 9 Temperature: 1.200000 Total energy: -406.461998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.461998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.053511 (E_RNA) where: Base-Base interactions energy: -320.365 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.263 local terms energy: -97.424764 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 11.592 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -425.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.339780 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -114.306 Base-Backbone interact. energy: -1.190 local terms energy: -119.912580 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -419.129938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.129938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.809939 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.545 local terms energy: -107.136704 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -410.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.862221 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.916 local terms energy: -123.097107 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -491.337586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.337586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515996 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -132.803 Base-Backbone interact. energy: 1.118 local terms energy: -132.076907 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -498.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522736 (E_RNA) where: Base-Base interactions energy: -361.259 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.011 local terms energy: -139.252597 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -483.068750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.068750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940653 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.040 local terms energy: -125.083118 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.625487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649826 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.031 local terms energy: -139.260984 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 3.024 (S_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: 10 Temperature: 1.100000 Total energy: -573.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847790 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.004 local terms energy: -156.480906 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.352 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.783301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.783301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999175 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.072 local terms energy: -133.476766 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -422.079795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.079795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.254734 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -116.305 Base-Backbone interact. energy: -1.449 local terms energy: -100.073043 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 9.175 (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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -441.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703356 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -119.591 Base-Backbone interact. energy: 0.324 local terms energy: -119.970814 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -408.690731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.690731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.793410 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -118.618 Base-Backbone interact. energy: -1.010 local terms energy: -123.135711 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 21.103 (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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -421.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.057161 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -112.556 Base-Backbone interact. energy: -1.491 local terms energy: -115.324428 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -501.165495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.755904 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -133.121 Base-Backbone interact. energy: -1.557 local terms energy: -135.880294 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -504.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118501 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.007 local terms energy: -140.203353 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -32.666 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -484.339242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427271 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -127.479 Base-Backbone interact. energy: 0.561 local terms energy: -126.774401 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -565.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405505 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.002 local terms energy: -140.413013 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -468.889340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209435 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.153 local terms energy: -126.878822 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 6.320 (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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -528.837575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646657 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.587 local terms energy: -130.848201 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -40.926 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -401.406774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.084984 (E_RNA) where: Base-Base interactions energy: -302.780 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.506 local terms energy: -111.798128 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -444.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.372091 (E_RNA) where: Base-Base interactions energy: -338.458 where: short stacking energy: -123.562 Base-Backbone interact. energy: 2.804 local terms energy: -113.717845 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 4.432 (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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -416.637081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.836797 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -122.529 Base-Backbone interact. energy: -1.438 local terms energy: -99.971579 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 10.200 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -432.328405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.328405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.255102 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -112.264 Base-Backbone interact. energy: -0.274 local terms energy: -104.735130 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -502.168434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.060349 (E_RNA) where: Base-Base interactions energy: -363.621 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.013 local terms energy: -144.425909 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -483.736510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.052137 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -132.908 Base-Backbone interact. energy: -1.039 local terms energy: -125.444966 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -566.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029599 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.001 local terms energy: -142.649585 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.396872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.396872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.050429 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -129.002 Base-Backbone interact. energy: 3.606 local terms energy: -123.461488 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -543.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073626 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.106 local terms energy: -141.394578 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -41.773 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -479.882909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.882909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.045107 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.917 local terms energy: -127.922589 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -468.970263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984946 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -128.720 Base-Backbone interact. energy: 0.866 local terms energy: -128.622544 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -458.473974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.473974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877971 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -120.235 Base-Backbone interact. energy: 0.430 local terms energy: -129.661114 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -468.733484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596054 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.328 local terms energy: -117.622097 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -29.220 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -410.100551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.100551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364431 (E_RNA) where: Base-Base interactions energy: -300.312 where: short stacking energy: -117.360 Base-Backbone interact. energy: -1.444 local terms energy: -117.608303 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.344116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328140 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -139.504 Base-Backbone interact. energy: 2.102 local terms energy: -142.892968 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 5.984 (S_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: 13 Temperature: 0.950000 Total energy: -587.518126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728803 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.007 local terms energy: -155.388754 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -477.650075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.857491 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.403 local terms energy: -118.745498 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -559.758701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860699 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.387 local terms energy: -144.373606 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -450.094147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.094147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709601 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.224 local terms energy: -120.278811 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -481.711983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.678580 (E_RNA) where: Base-Base interactions energy: -360.987 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.678 local terms energy: -121.013120 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -29.701 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -449.781493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.696996 (E_RNA) where: Base-Base interactions energy: -326.633 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.019 local terms energy: -125.140386 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -435.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.345271 (E_RNA) where: Base-Base interactions energy: -328.861 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.151 local terms energy: -111.332588 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 4.412 (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: 13 Temperature: 1.300000 Total energy: -401.954753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.954753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.314559 (E_RNA) where: Base-Base interactions energy: -310.417 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.927 local terms energy: -97.970553 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -419.988486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.988486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.979302 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -117.343 Base-Backbone interact. energy: 0.496 local terms energy: -122.769883 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 15.991 (S_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: 14 Temperature: 0.900000 Total energy: -599.910825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306493 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.183 local terms energy: -155.692632 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.844568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572647 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.026 local terms energy: -138.888403 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 4.728 (S_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: 14 Temperature: 1.000000 Total energy: -574.426010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577959 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.065 local terms energy: -144.906156 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.686905 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -130.062 Base-Backbone interact. energy: 2.086 local terms energy: -125.857006 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603503 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.245 local terms energy: -131.313914 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -447.942620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206312 (E_RNA) where: Base-Base interactions energy: -333.708 where: short stacking energy: -117.600 Base-Backbone interact. energy: 0.031 local terms energy: -117.960777 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -439.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.889562 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.297 local terms energy: -130.283921 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 4.115 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -479.878154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004081 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -132.318 Base-Backbone interact. energy: 0.108 local terms energy: -128.361403 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 4.126 (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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -434.301554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.301554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.818986 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -128.218 Base-Backbone interact. energy: -1.223 local terms energy: -117.093143 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -425.394172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.468102 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -116.592 Base-Backbone interact. energy: -1.101 local terms energy: -116.610627 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 11.074 (S_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: 15 Temperature: 0.900000 Total energy: -611.185579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.199496 (E_RNA) where: Base-Base interactions energy: -443.970 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.009 local terms energy: -167.220317 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -572.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662267 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.864 local terms energy: -149.700854 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.078568 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -129.848 Base-Backbone interact. energy: 1.768 local terms energy: -129.019906 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 2.786 (S_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: 15 Temperature: 1.050000 Total energy: -508.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766457 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -126.954 Base-Backbone interact. energy: 0.103 local terms energy: -128.441583 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.888 (S_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: 15 Temperature: 1.100000 Total energy: -471.154609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.113640 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.921 local terms energy: -109.471042 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -465.168012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.168012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763797 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -131.101 Base-Backbone interact. energy: 0.197 local terms energy: -120.048225 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229118 (E_RNA) where: Base-Base interactions energy: -346.600 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.184 local terms energy: -114.445604 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 3.206 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -489.515474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.515474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448670 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.314 local terms energy: -138.033668 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -441.014566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.542663 (E_RNA) where: Base-Base interactions energy: -328.256 where: short stacking energy: -119.293 Base-Backbone interact. energy: -1.671 local terms energy: -123.615737 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -427.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.921722 (E_RNA) where: Base-Base interactions energy: -321.892 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.041 local terms energy: -111.989206 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -610.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.427677 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.174 local terms energy: -161.603430 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -578.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207350 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.036 local terms energy: -140.773970 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.606904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514122 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.427 local terms energy: -135.933494 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 2.907 (S_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: 16 Temperature: 1.050000 Total energy: -472.533163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264163 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -135.789 Base-Backbone interact. energy: 0.941 local terms energy: -138.922471 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -488.296627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.296627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.567583 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.893 local terms energy: -140.391515 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 6.271 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -463.795480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.795480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.216140 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -128.102 Base-Backbone interact. energy: -1.125 local terms energy: -126.385832 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -497.119806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.119806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.098049 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.950 local terms energy: -129.742181 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -459.651811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.651811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479971 (E_RNA) where: Base-Base interactions energy: -333.293 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.672 local terms energy: -132.515570 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -498.682597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.791320 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.039 local terms energy: -118.881336 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -37.439 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -453.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.128412 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -122.759 Base-Backbone interact. energy: -1.700 local terms energy: -127.062691 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -609.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667597 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.003 local terms energy: -155.164853 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -571.878596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.878596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300362 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.515 local terms energy: -143.971435 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -534.361326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771254 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -143.335 Base-Backbone interact. energy: 2.057 local terms energy: -134.938457 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.413 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -498.000903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927529 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.145 local terms energy: -127.146960 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -458.800470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.894691 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.111 local terms energy: -127.034859 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.030701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.030701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568181 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.429 local terms energy: -138.164866 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -451.231943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.231943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042799 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -126.865 Base-Backbone interact. energy: 0.047 local terms energy: -124.996438 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -491.237101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.237101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.106744 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.028 local terms energy: -123.889038 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 3.870 (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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -497.382285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.397710 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.069 local terms energy: -130.057589 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -426.854277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.854277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199892 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -119.413 Base-Backbone interact. energy: 0.522 local terms energy: -117.956580 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 7.346 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -613.884093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.884093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200987 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.002 local terms energy: -163.349131 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -578.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650416 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.005 local terms energy: -148.909030 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -525.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278665 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -139.585 Base-Backbone interact. energy: 1.042 local terms energy: -137.059249 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 1.241 (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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -506.031995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678402 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -141.367 Base-Backbone interact. energy: 1.547 local terms energy: -125.839425 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -519.961975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315290 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.052 local terms energy: -138.192348 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -439.957733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.957733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.420941 (E_RNA) where: Base-Base interactions energy: -313.801 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.548 local terms energy: -133.071574 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -515.910968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.910968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.066187 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.233 local terms energy: -125.291448 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -450.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957074 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.425 local terms energy: -121.387473 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -504.553881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824988 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.119 local terms energy: -130.800178 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.567 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -431.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.418618 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -116.363 Base-Backbone interact. energy: 4.941 local terms energy: -109.465545 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -623.263536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.263536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359052 (E_RNA) where: Base-Base interactions energy: -448.241 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.003 local terms energy: -175.115207 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -569.915356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381000 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.089 local terms energy: -141.174244 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -530.156732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505866 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -137.110 Base-Backbone interact. energy: 2.848 local terms energy: -146.200929 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -32.552 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.976467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870353 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.026 local terms energy: -123.350826 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -39.799 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -495.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477000 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.775 local terms energy: -133.801800 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -502.107447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.107447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.776423 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -136.621 Base-Backbone interact. energy: -1.013 local terms energy: -124.656845 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.993883 (E_RNA) where: Base-Base interactions energy: -325.041 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.047 local terms energy: -123.905502 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -513.886216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370644 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.058 local terms energy: -130.977102 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -444.217480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.217480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.784278 (E_RNA) where: Base-Base interactions energy: -325.536 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.643 local terms energy: -126.604981 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -441.813133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.813133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.648926 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -122.018 Base-Backbone interact. energy: -1.060 local terms energy: -129.630125 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -614.342537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.679285 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.808304 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -577.651459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234214 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.020 local terms energy: -151.031972 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -556.598527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130147 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.123 local terms energy: -153.526098 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -527.129883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.494845 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.390 local terms energy: -138.818687 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -535.865201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973904 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.167 local terms energy: -142.449233 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.163 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847342 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.757 local terms energy: -136.734673 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 10.405 (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: 20 Temperature: 1.200000 Total energy: -528.954101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.671093 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -144.294 Base-Backbone interact. energy: 1.715 local terms energy: -133.122531 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -425.938021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.938021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.843427 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -115.068 Base-Backbone interact. energy: 0.335 local terms energy: -111.579702 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 10.905 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -450.388349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.388349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.444593 (E_RNA) where: Base-Base interactions energy: -346.682 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.567 local terms energy: -109.195034 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -443.662360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.221944 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -130.529 Base-Backbone interact. energy: 1.394 local terms energy: -121.693485 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 8.560 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -613.087183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.322830 (E_RNA) where: Base-Base interactions energy: -455.389 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.280 local terms energy: -157.654168 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -586.375612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525165 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.005 local terms energy: -152.957123 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.657512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.657512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.440667 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.544 local terms energy: -139.579985 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -34.910 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -538.717072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831403 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.193 local terms energy: -147.705845 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -528.540257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.540257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344988 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.165 local terms energy: -137.527263 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.805 (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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -517.712990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905235 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.034 local terms energy: -136.247606 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 3.192 (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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -505.431242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112711 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -142.028 Base-Backbone interact. energy: -1.116 local terms energy: -138.586179 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -463.414188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.560755 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.768 local terms energy: -129.739120 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -421.716414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.716414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.858434 (E_RNA) where: Base-Base interactions energy: -308.088 where: short stacking energy: -116.577 Base-Backbone interact. energy: 0.542 local terms energy: -122.311844 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 8.142 (S_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: 21 Temperature: 1.350000 Total energy: -435.062177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.062177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.496488 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -127.468 Base-Backbone interact. energy: 2.575 local terms energy: -124.694247 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -612.139336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440855 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -178.040 Base-Backbone interact. energy: -0.002 local terms energy: -160.604291 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.668 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -584.636821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763420 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.002 local terms energy: -149.672170 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -545.328593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033969 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.279 local terms energy: -142.477231 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -37.158 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -529.591604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.090374 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -140.307 Base-Backbone interact. energy: 2.917 local terms energy: -133.512301 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -34.791 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -525.497144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705705 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.243 local terms energy: -138.290274 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -530.085531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.252436 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.158 local terms energy: -130.043139 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -512.042099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.042099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.980145 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.721 local terms energy: -142.709835 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -462.682087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.713595 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.924 local terms energy: -126.884937 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -438.869807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.492794 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.503 local terms energy: -118.475495 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 3.623 (S_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: 22 Temperature: 1.350000 Total energy: -402.324538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.324538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.704109 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -108.633 Base-Backbone interact. energy: 1.793 local terms energy: -117.949500 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.865 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: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -617.104996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.104996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.196464 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.001 local terms energy: -168.381069 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.062 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -589.309436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437954 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.000 local terms energy: -152.462524 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -545.879518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676487 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.273 local terms energy: -144.632686 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.465073 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -128.904 Base-Backbone interact. energy: 5.553 local terms energy: -149.548918 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.391 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -537.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281608 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.197 local terms energy: -139.552354 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 2.654 (S_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: 23 Temperature: 1.150000 Total energy: -512.120749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.120749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857431 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -148.013 Base-Backbone interact. energy: -1.788 local terms energy: -135.739571 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -503.059816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397933 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.077 local terms energy: -121.282551 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 3.338 (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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -422.199371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.870391 (E_RNA) where: Base-Base interactions energy: -314.981 where: short stacking energy: -115.200 Base-Backbone interact. energy: 6.083 local terms energy: -118.971962 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -464.127110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.925576 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.767 local terms energy: -129.344201 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -411.971486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.971486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.567869 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -112.452 Base-Backbone interact. energy: 1.708 local terms energy: -104.246866 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -614.139430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297202 (E_RNA) where: Base-Base interactions energy: -448.881 where: short stacking energy: -175.382 Base-Backbone interact. energy: 0.630 local terms energy: -166.045504 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -586.780291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108263 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.042 local terms energy: -156.266487 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -548.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511249 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -153.701 Base-Backbone interact. energy: 0.276 local terms energy: -132.321417 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -40.031 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -545.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459088 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -154.482 Base-Backbone interact. energy: 2.257 local terms energy: -142.359653 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.828717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.358640 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.656 local terms energy: -142.828987 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -545.899658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599515 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -143.813 Base-Backbone interact. energy: 1.078 local terms energy: -154.042688 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -520.036737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759627 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -139.543 Base-Backbone interact. energy: 0.202 local terms energy: -142.701687 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 3.723 (S_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: 24 Temperature: 1.250000 Total energy: -464.354729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.354729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200897 (E_RNA) where: Base-Base interactions energy: -345.497 where: short stacking energy: -120.874 Base-Backbone interact. energy: -2.306 local terms energy: -119.397761 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -465.812660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793145 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -130.228 Base-Backbone interact. energy: -1.457 local terms energy: -131.751232 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -400.598995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618392 (E_RNA) where: Base-Base interactions energy: -301.392 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.506 local terms energy: -105.720122 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -610.896184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125242 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.042 local terms energy: -160.357761 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.405264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682901 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.214 local terms energy: -143.884858 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -545.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041163 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.401 local terms energy: -147.962068 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -529.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.790775 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -147.313 Base-Backbone interact. energy: -1.734 local terms energy: -144.309167 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -536.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282347 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -145.569 Base-Backbone interact. energy: 3.294 local terms energy: -148.473346 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -41.373 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -552.330315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790722 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.535 local terms energy: -130.075785 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -532.171778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088167 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -147.261 Base-Backbone interact. energy: 0.023 local terms energy: -136.667261 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -39.442 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -460.679434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.325049 (E_RNA) where: Base-Base interactions energy: -340.510 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.440 local terms energy: -133.374378 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -440.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.821455 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -108.016 Base-Backbone interact. energy: 1.479 local terms energy: -112.332042 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.903 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -416.739744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.739744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.304982 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.036 local terms energy: -103.172819 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -612.134583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344558 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.132 local terms energy: -166.979783 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.160 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -580.838794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008523 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.280 local terms energy: -144.237220 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -542.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498000 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -151.834 Base-Backbone interact. energy: -1.595 local terms energy: -144.588195 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -537.950843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304019 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -149.765 Base-Backbone interact. energy: 2.544 local terms energy: -129.868303 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -39.184 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -565.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243172 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.002 local terms energy: -140.385723 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -43.822 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -524.012456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841986 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.169 local terms energy: -143.337217 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 2.830 (S_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: 26 Temperature: 1.200000 Total energy: -482.757083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.757083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.836237 (E_RNA) where: Base-Base interactions energy: -353.880 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.953 local terms energy: -132.003401 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -511.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.174679 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.757 local terms energy: -129.180891 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -418.829725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.531014 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.020 local terms energy: -116.757464 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -434.693005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.693005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231348 (E_RNA) where: Base-Base interactions energy: -325.793 where: short stacking energy: -115.636 Base-Backbone interact. energy: 0.076 local terms energy: -112.514688 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.348073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543719 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.007 local terms energy: -164.704779 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.919 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: 27 Temperature: 0.950000 Total energy: -581.378946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638675 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -146.464409 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -42.054 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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -544.168590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.168590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556632 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.548 local terms energy: -130.765169 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -587.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006097 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.004 local terms energy: -150.741749 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.521 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -553.087008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404679 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -153.725 Base-Backbone interact. energy: 0.448 local terms energy: -144.019430 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -40.621 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: 27 Temperature: 1.150000 Total energy: -517.956208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340953 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -140.417 Base-Backbone interact. energy: -1.262 local terms energy: -142.303981 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -466.246629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.246629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.518780 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -131.478 Base-Backbone interact. energy: 2.598 local terms energy: -122.718785 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -520.784452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.784452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695283 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -143.186 Base-Backbone interact. energy: -1.975 local terms energy: -141.031900 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.911 (S_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: 27 Temperature: 1.300000 Total energy: -414.009112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.009112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.799943 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.133 local terms energy: -122.547186 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 11.791 (S_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: 27 Temperature: 1.350000 Total energy: -410.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.204133 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.600 local terms energy: -121.749369 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -611.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691055 (E_RNA) where: Base-Base interactions energy: -447.199 where: short stacking energy: -179.183 Base-Backbone interact. energy: -0.364 local terms energy: -164.128140 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -582.332235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531710 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.001 local terms energy: -151.658551 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.221 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -596.917191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082433 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.636 local terms energy: -153.293589 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -529.201843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.201843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923967 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -150.262 Base-Backbone interact. energy: -1.275 local terms energy: -129.833312 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -557.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131607 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.193 local terms energy: -155.964603 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.963 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -521.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.379789 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -150.363 Base-Backbone interact. energy: 0.004 local terms energy: -142.056883 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -509.563126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.158663 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -147.745 Base-Backbone interact. energy: 2.531 local terms energy: -131.246510 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -451.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.493995 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.433 local terms energy: -126.524917 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -442.985191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.985191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.265262 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.321 local terms energy: -119.694914 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -409.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.413210 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -113.254 Base-Backbone interact. energy: 0.936 local terms energy: -114.140063 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -615.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330398 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.001 local terms energy: -168.794867 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -607.598215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650866 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.197924 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -568.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324990 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.468 local terms energy: -138.447247 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -41.720 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -562.544487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959630 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.714 local terms energy: -140.861517 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -41.796 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -526.427604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.427604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907406 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -151.894 Base-Backbone interact. energy: -1.142 local terms energy: -135.261688 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -525.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607124 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -146.345 Base-Backbone interact. energy: 1.077 local terms energy: -138.052211 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.119 (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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -525.201556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434729 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -148.486 Base-Backbone interact. energy: 1.842 local terms energy: -137.400023 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -34.443 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -459.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.736041 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.674 local terms energy: -120.659171 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.130110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.026963 (E_RNA) where: Base-Base interactions energy: -324.705 where: short stacking energy: -120.115 Base-Backbone interact. energy: 0.781 local terms energy: -116.102360 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -398.987162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.987162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859607 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -107.612 Base-Backbone interact. energy: 0.557 local terms energy: -118.525845 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 12.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -613.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212747 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.212800 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.723 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -606.620315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644471 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.280 local terms energy: -157.401017 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -588.413228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499656 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.003 local terms energy: -154.591351 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -550.772297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.772297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722427 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.073 local terms energy: -140.502218 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -529.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837078 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -137.796 Base-Backbone interact. energy: 2.353 local terms energy: -141.538243 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -527.663162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.663162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963961 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -152.286 Base-Backbone interact. energy: 0.366 local terms energy: -123.391837 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -519.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068507 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -149.672 Base-Backbone interact. energy: 0.771 local terms energy: -118.238179 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.918 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -471.241294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.869068 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -140.663 Base-Backbone interact. energy: 2.052 local terms energy: -136.820302 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 14.628 (S_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: 30 Temperature: 1.300000 Total energy: -434.203582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.203582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.180571 (E_RNA) where: Base-Base interactions energy: -324.410 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.385 local terms energy: -114.385456 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -413.275477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.275477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.327019 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -115.824 Base-Backbone interact. energy: 3.237 local terms energy: -114.708124 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -28.386 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -610.577578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.629690 (E_RNA) where: Base-Base interactions energy: -445.310 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -165.318532 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -611.766466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948264 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.133314 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.709 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -583.450224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574381 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.007 local terms energy: -146.698661 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -558.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870948 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -148.946 Base-Backbone interact. energy: 0.424 local terms energy: -144.641892 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -528.373400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790564 (E_RNA) where: Base-Base interactions energy: -387.393 where: short stacking energy: -142.121 Base-Backbone interact. energy: 0.608 local terms energy: -144.005157 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -530.109811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621953 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -150.417 Base-Backbone interact. energy: 1.639 local terms energy: -139.753613 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -518.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226013 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.521 local terms energy: -139.125135 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -444.155546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.155546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238108 (E_RNA) where: Base-Base interactions energy: -324.216 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.027 local terms energy: -125.338578 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 5.083 (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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -455.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087027 (E_RNA) where: Base-Base interactions energy: -331.352 where: short stacking energy: -128.115 Base-Backbone interact. energy: -1.274 local terms energy: -130.461095 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 7.598 (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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -377.412227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663412 (E_RNA) where: Base-Base interactions energy: -283.884 where: short stacking energy: -100.484 Base-Backbone interact. energy: -0.533 local terms energy: -101.245676 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -613.990604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.990604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112647 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.010 local terms energy: -166.466989 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -604.947199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082061 (E_RNA) where: Base-Base interactions energy: -451.017 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.001 local terms energy: -154.063281 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -555.103386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882728 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -150.833 Base-Backbone interact. energy: 0.286 local terms energy: -153.231264 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -568.629852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961789 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.000 local terms energy: -144.775453 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -532.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.186127 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -148.700 Base-Backbone interact. energy: 0.299 local terms energy: -140.924719 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -513.660283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603587 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -138.864 Base-Backbone interact. energy: 2.321 local terms energy: -133.746658 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -521.159301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.159301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288782 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -151.265 Base-Backbone interact. energy: -1.036 local terms energy: -128.914634 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 4.129 (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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -417.680720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.892619 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -104.037 Base-Backbone interact. energy: 0.362 local terms energy: -123.616331 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -464.812923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.505728 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.454 local terms energy: -123.555743 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -389.798437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.798437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.256327 (E_RNA) where: Base-Base interactions energy: -283.419 where: short stacking energy: -100.011 Base-Backbone interact. energy: -1.211 local terms energy: -113.626367 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.313404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.313404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738186 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.000 local terms energy: -168.695132 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -602.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477469 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.952 local terms energy: -164.312739 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -48.687 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -567.801223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918943 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -158.185 Base-Backbone interact. energy: -1.623 local terms energy: -141.394824 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -36.793 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -591.014014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618051 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.907031 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -47.384 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -547.547959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575897 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.086 local terms energy: -143.412834 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -526.671614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143548 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -149.765 Base-Backbone interact. energy: -1.160 local terms energy: -131.763693 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 2.472 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -515.675444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898198 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -150.856 Base-Backbone interact. energy: 1.621 local terms energy: -123.083887 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.223 (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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -465.822813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.344863 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -133.990 Base-Backbone interact. energy: -1.458 local terms energy: -110.986399 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -409.568152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.568152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.759214 (E_RNA) where: Base-Base interactions energy: -305.824 where: short stacking energy: -110.897 Base-Backbone interact. energy: 1.241 local terms energy: -111.175555 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -400.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.869139 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -108.945 Base-Backbone interact. energy: 0.656 local terms energy: -109.141117 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -608.760530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939641 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.057118 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -613.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850693 (E_RNA) where: Base-Base interactions energy: -448.429 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -166.342985 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -589.880215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358993 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.225 local terms energy: -155.286353 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -553.236586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165382 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.902 local terms energy: -148.177246 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -36.478 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -552.328469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920176 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.086 local terms energy: -144.242044 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -534.765489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.765489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323375 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.192 local terms energy: -137.911277 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -514.557652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762288 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -138.595 Base-Backbone interact. energy: 0.121 local terms energy: -136.305534 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -476.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948743 (E_RNA) where: Base-Base interactions energy: -353.188 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.547 local terms energy: -133.213087 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 10.704 (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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -416.623830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.531718 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.101 local terms energy: -108.566282 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 5.908 (S_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: 34 Temperature: 1.350000 Total energy: -365.104186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179269 (E_RNA) where: Base-Base interactions energy: -261.806 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.422 local terms energy: -114.795798 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -609.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834706 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.526 local terms energy: -164.167578 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -596.950467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150772 (E_RNA) where: Base-Base interactions energy: -446.874 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.005 local terms energy: -150.271037 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -609.831333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928997 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.002 local terms energy: -167.124391 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -561.211373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301226 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -158.408 Base-Backbone interact. energy: 0.461 local terms energy: -144.947425 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.090 (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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -556.532218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135884 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -159.032 Base-Backbone interact. energy: 0.993 local terms energy: -142.144723 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -44.062 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -525.625151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504743 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.357 local terms energy: -139.161910 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.548 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -516.719704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.719704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988824 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -138.555 Base-Backbone interact. energy: 0.935 local terms energy: -145.505781 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.453 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -473.472731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639333 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.528 local terms energy: -133.993153 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -414.445432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.445432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.326272 (E_RNA) where: Base-Base interactions energy: -306.948 where: short stacking energy: -110.962 Base-Backbone interact. energy: 1.319 local terms energy: -117.114754 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -381.230840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.230840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.619500 (E_RNA) where: Base-Base interactions energy: -295.400 where: short stacking energy: -108.887 Base-Backbone interact. energy: 0.079 local terms energy: -92.297642 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 6.389 (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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.272557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533773 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.000 local terms energy: -159.775234 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.579 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -608.362566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.362566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876133 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.003 local terms energy: -168.696972 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -599.347937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645849 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.212 local terms energy: -157.633161 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.357 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -561.077621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798162 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -165.464 Base-Backbone interact. energy: -1.391 local terms energy: -142.558711 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -563.470535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837212 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -158.164 Base-Backbone interact. energy: 1.214 local terms energy: -149.774031 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -524.265061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.857638 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -147.317 Base-Backbone interact. energy: 1.610 local terms energy: -133.609224 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -525.099783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192593 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.469 local terms energy: -141.977128 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -463.368009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.622550 (E_RNA) where: Base-Base interactions energy: -331.113 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.796 local terms energy: -136.713873 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -413.648552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.648552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.445655 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.381 local terms energy: -114.060357 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 2.797 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -405.499684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.203453 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.057 local terms energy: -111.633107 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -599.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490412 (E_RNA) where: Base-Base interactions energy: -451.691 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.001 local terms energy: -147.799048 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.767 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -614.962207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.962207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.056658 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.002 local terms energy: -161.505512 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.692 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -601.092077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482467 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -172.366 Base-Backbone interact. energy: 0.477 local terms energy: -161.886641 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -559.116597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658146 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -156.688 Base-Backbone interact. energy: 6.597 local terms energy: -137.992460 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -565.415322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766798 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.400 local terms energy: -142.467063 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.753 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -533.094659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523145 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.320 local terms energy: -143.210034 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.077 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -512.579688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.946359 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.541 local terms energy: -139.859893 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.923 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -475.738236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.738236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966950 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.197 local terms energy: -120.443043 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -401.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.158324 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.226 local terms energy: -105.428722 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -407.916247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.916247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.219550 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -104.787 Base-Backbone interact. energy: -1.124 local terms energy: -121.908334 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -616.234523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.343388 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.239 local terms energy: -162.949046 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -602.303026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649922 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.005 local terms energy: -155.498159 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -599.058119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250125 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.003 local terms energy: -154.050958 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -551.674187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469114 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -148.648 Base-Backbone interact. energy: 0.180 local terms energy: -142.753049 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 1.795 (S_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: 38 Temperature: 1.100000 Total energy: -563.730785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827863 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.423 local terms energy: -142.506718 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.409 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -525.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409448 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -139.151 Base-Backbone interact. energy: 0.489 local terms energy: -142.667953 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -482.147265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.885340 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.438 local terms energy: -113.713569 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.312349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.312349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.043849 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.398 local terms energy: -126.996833 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -430.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.845184 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -121.248 Base-Backbone interact. energy: 2.034 local terms energy: -109.408586 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -393.602529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.602529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.509320 (E_RNA) where: Base-Base interactions energy: -286.561 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.368 local terms energy: -112.579385 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -621.577240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.577240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.963213 (E_RNA) where: Base-Base interactions energy: -449.861 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.017 local terms energy: -172.085307 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -605.267926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.267926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322144 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.042 local terms energy: -153.847005 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.329 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -604.353438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646000 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.000 local terms energy: -163.037944 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.978 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -561.025520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541021 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.317 local terms energy: -150.613875 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -565.175339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410206 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.468 local terms energy: -149.975457 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.122523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745447 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.974 local terms energy: -144.282405 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -468.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312929 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.239 local terms energy: -116.134798 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -493.550671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.550671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.775961 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.370 local terms energy: -133.982814 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -403.803150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.803150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.124608 (E_RNA) where: Base-Base interactions energy: -306.975 where: short stacking energy: -113.695 Base-Backbone interact. energy: 3.598 local terms energy: -111.868395 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -377.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212451 (E_RNA) where: Base-Base interactions energy: -292.737 where: short stacking energy: -108.756 Base-Backbone interact. energy: 1.171 local terms energy: -98.646787 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 12.381 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.945173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009344 (E_RNA) where: Base-Base interactions energy: -447.821 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.002 local terms energy: -162.186864 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -607.835881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982360 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.158 local terms energy: -161.670519 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -563.956595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724625 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -156.344 Base-Backbone interact. energy: 2.784 local terms energy: -139.724494 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -580.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945689 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.282 local terms energy: -156.983665 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -573.287296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356108 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.208 local terms energy: -149.139810 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.167 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -516.615971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458584 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -144.600 Base-Backbone interact. energy: 3.971 local terms energy: -127.622791 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.179 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -517.944102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405494 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -145.145 Base-Backbone interact. energy: 1.826 local terms energy: -125.801754 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.096431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.817652 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.560 local terms energy: -108.964572 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -417.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.313263 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -114.227 Base-Backbone interact. energy: 0.308 local terms energy: -110.776961 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -376.728096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.227063 (E_RNA) where: Base-Base interactions energy: -287.493 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.356 local terms energy: -100.378761 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -614.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.076986 (E_RNA) where: Base-Base interactions energy: -444.547 where: short stacking energy: -176.079 Base-Backbone interact. energy: -0.164 local terms energy: -170.365944 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.677 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -612.523883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.591406 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.000 local terms energy: -167.426397 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -571.424112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402828 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -156.383 Base-Backbone interact. energy: 0.034 local terms energy: -150.036725 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -577.661905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814425 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.286 local terms energy: -162.548640 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -578.265088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384915 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.041 local terms energy: -149.939463 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -511.580069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511559 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.016 local terms energy: -124.867527 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -510.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140596 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -144.750 Base-Backbone interact. energy: 1.918 local terms energy: -127.483423 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.597 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -474.179540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.326139 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -134.869 Base-Backbone interact. energy: -1.232 local terms energy: -132.418664 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -416.433101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.155765 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -110.604 Base-Backbone interact. energy: -1.426 local terms energy: -114.861148 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -364.542847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031141 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -105.332 Base-Backbone interact. energy: 1.561 local terms energy: -100.721080 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -615.677850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.677850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769880 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.003 local terms energy: -168.365350 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -605.818316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.818316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932179 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.000 local terms energy: -161.331293 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.487 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -577.326107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655328 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -153.448 Base-Backbone interact. energy: 0.917 local terms energy: -159.601221 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -42.702 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: 42 Temperature: 1.050000 Total energy: -577.158874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407002 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.395 local terms energy: -145.887564 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -581.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518449 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -148.846061 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.982 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: 42 Temperature: 1.150000 Total energy: -517.988574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.179203 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -147.500 Base-Backbone interact. energy: 2.978 local terms energy: -124.140079 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -521.007636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.007636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563091 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.129 local terms energy: -137.419525 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -466.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194441 (E_RNA) where: Base-Base interactions energy: -348.024 where: short stacking energy: -128.614 Base-Backbone interact. energy: -1.020 local terms energy: -126.150761 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 8.914 (S_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: 42 Temperature: 1.300000 Total energy: -380.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101665 (E_RNA) where: Base-Base interactions energy: -288.059 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.671 local terms energy: -100.825598 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -396.407634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.407634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.401162 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.096 local terms energy: -114.142297 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 6.994 (S_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: 43 Temperature: 0.900000 Total energy: -616.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.498377 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.009 local terms energy: -170.537622 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -601.987087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029626 (E_RNA) where: Base-Base interactions energy: -450.128 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.044 local terms energy: -151.857659 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -567.985606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392263 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -157.743 Base-Backbone interact. energy: 1.082 local terms energy: -144.507756 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -590.843633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999828 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.280 local terms energy: -148.818933 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.969 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -558.839271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.287069 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.493 local terms energy: -135.963453 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -522.085411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.085411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552221 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -150.415 Base-Backbone interact. energy: 4.310 local terms energy: -139.618962 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -527.294607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250447 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.047 local terms energy: -142.351400 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. 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: -468.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.584097 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.106 local terms energy: -124.419451 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -372.653134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573903 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.044 local terms energy: -100.748621 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -405.417411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.417411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.686822 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -114.378 Base-Backbone interact. energy: 0.532 local terms energy: -93.433764 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -613.251527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.251527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324478 (E_RNA) where: Base-Base interactions energy: -453.204 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.003 local terms energy: -160.603303 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -611.190084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227907 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -170.967836 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.284 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -596.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742233 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.000 local terms energy: -149.600533 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -569.565002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899777 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.961 Base-Backbone interact. energy: 3.773 local terms energy: -143.864637 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -41.275 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -557.944287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335800 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.415 local terms energy: -145.630018 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -515.232096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218725 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -156.057 Base-Backbone interact. energy: 1.291 local terms energy: -125.789855 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -537.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323697 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -145.591 Base-Backbone interact. energy: 2.006 local terms energy: -138.757771 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.828 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: 44 Temperature: 1.250000 Total energy: -459.309609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.309609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313445 (E_RNA) where: Base-Base interactions energy: -336.595 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.539 local terms energy: -131.179769 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 9.004 (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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -421.798941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.798941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352022 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.283 local terms energy: -126.939814 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -383.189179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.319283 (E_RNA) where: Base-Base interactions energy: -289.810 where: short stacking energy: -109.760 Base-Backbone interact. energy: 0.729 local terms energy: -103.238610 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 9.130 (S_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: 45 Temperature: 0.900000 Total energy: -618.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.504200 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.043 local terms energy: -170.091448 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -607.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746837 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.001 local terms energy: -159.200210 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.417 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -607.421003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.421003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.715492 (E_RNA) where: Base-Base interactions energy: -450.716 where: short stacking energy: -178.221 Base-Backbone interact. energy: -0.332 local terms energy: -156.667756 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.752 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -575.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278543 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -159.786 Base-Backbone interact. energy: -1.043 local terms energy: -146.117271 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -45.554 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -548.633988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063801 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -151.098 Base-Backbone interact. energy: 0.093 local terms energy: -139.229441 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -537.968926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323710 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.056 local terms energy: -140.073236 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -509.761077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154067 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -138.961 Base-Backbone interact. energy: 2.092 local terms energy: -132.021998 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 2.393 (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: 45 Temperature: 1.250000 Total energy: -452.517059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709129 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -122.650 Base-Backbone interact. energy: 0.710 local terms energy: -122.489828 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -29.266 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -425.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.229172 (E_RNA) where: Base-Base interactions energy: -309.621 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.169 local terms energy: -121.439664 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 5.898 (S_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: 45 Temperature: 1.350000 Total energy: -402.261395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.501150 (E_RNA) where: Base-Base interactions energy: -286.110 where: short stacking energy: -97.584 Base-Backbone interact. energy: 1.625 local terms energy: -124.015742 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -612.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.726790 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.657288 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.176400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466895 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.001 local terms energy: -157.849150 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.754 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -584.479778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639916 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.708 local terms energy: -148.865041 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -599.044775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531718 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -159.432954 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.725 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -559.675531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053300 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -156.071 Base-Backbone interact. energy: 3.058 local terms energy: -145.804012 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -531.592637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.592637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.934260 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -148.072 Base-Backbone interact. energy: 1.056 local terms energy: -139.455659 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -499.607158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216335 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.100 local terms energy: -125.213847 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -471.187261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.433845 (E_RNA) where: Base-Base interactions energy: -355.124 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.107 local terms energy: -122.498806 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -410.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.142045 (E_RNA) where: Base-Base interactions energy: -318.565 where: short stacking energy: -111.414 Base-Backbone interact. energy: 4.065 local terms energy: -102.642226 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 6.232 (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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -392.181912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.664692 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.421 local terms energy: -116.126540 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 11.483 (S_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: 47 Temperature: 0.900000 Total energy: -614.701788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.701788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766322 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.528533 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -588.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146506 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.262 local terms energy: -150.271578 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.222 (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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -591.558002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829381 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.002 local terms energy: -152.424625 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -597.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425362 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.904444 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.664 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -562.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745430 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -156.148 Base-Backbone interact. energy: 0.269 local terms energy: -144.551602 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -543.587126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801393 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.234 local terms energy: -148.533299 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -501.397548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.397548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799243 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -132.214 Base-Backbone interact. energy: 2.069 local terms energy: -136.067007 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -478.009116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.779503 (E_RNA) where: Base-Base interactions energy: -359.682 where: short stacking energy: -139.934 Base-Backbone interact. energy: 1.202 local terms energy: -127.299754 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -413.332581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.332581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.583655 (E_RNA) where: Base-Base interactions energy: -313.340 where: short stacking energy: -116.278 Base-Backbone interact. energy: 5.591 local terms energy: -108.834344 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -417.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.158459 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.272 local terms energy: -108.497956 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -619.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.703715 (E_RNA) where: Base-Base interactions energy: -455.691 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.414 local terms energy: -163.598759 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.571 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -589.630260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835952 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.292 local terms energy: -155.930510 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -46.780 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: 48 Temperature: 1.000000 Total energy: -609.413253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.771834 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.024 local terms energy: -160.811898 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -592.546792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717254 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.004 local terms energy: -143.617822 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -541.035261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334356 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.067 local terms energy: -128.256830 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -549.639218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070140 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -150.144 Base-Backbone interact. energy: 1.916 local terms energy: -138.470507 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -478.272834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795526 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.261 local terms energy: -144.659627 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 7.523 (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: 48 Temperature: 1.250000 Total energy: -484.997570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.997570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709907 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.148 local terms energy: -137.217482 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -36.789 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -408.355864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.355864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.743043 (E_RNA) where: Base-Base interactions energy: -307.326 where: short stacking energy: -102.798 Base-Backbone interact. energy: 1.509 local terms energy: -112.960475 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -416.786212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.786212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.404787 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -109.620 Base-Backbone interact. energy: 0.106 local terms energy: -125.317255 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.531726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.531726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768748 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.000 local terms energy: -167.446372 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.705 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -606.482668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532559 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.562 local terms energy: -162.071962 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.742410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192621 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.381 local terms energy: -155.201161 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -604.373777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047251 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.041 local terms energy: -161.048395 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -546.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437215 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -147.323 Base-Backbone interact. energy: 0.671 local terms energy: -136.482982 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -41.282 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -551.987755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328430 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.135 local terms energy: -147.918193 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -462.494785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824290 (E_RNA) where: Base-Base interactions energy: -333.268 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.004 local terms energy: -134.552544 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -495.818256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.791401 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.812 local terms energy: -126.723121 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -417.949138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.949138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.366397 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -117.674 Base-Backbone interact. energy: 4.870 local terms energy: -101.442071 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 4.417 (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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -388.963214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.963214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832393 (E_RNA) where: Base-Base interactions energy: -293.046 where: short stacking energy: -112.961 Base-Backbone interact. energy: -1.947 local terms energy: -100.839843 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -617.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.656105 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.000 local terms energy: -168.754651 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -610.147634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264281 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.000 local terms energy: -165.196501 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -593.299119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456112 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.002 local terms energy: -162.427863 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -578.317197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541456 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.296 local terms energy: -147.661576 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -551.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146914 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.465 local terms energy: -144.686944 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -551.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.910311 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.323 local terms energy: -136.315065 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -498.799608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159044 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -134.973 Base-Backbone interact. energy: 0.174 local terms energy: -123.844545 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -460.712180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.712180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693670 (E_RNA) where: Base-Base interactions energy: -353.338 where: short stacking energy: -134.998 Base-Backbone interact. energy: 2.053 local terms energy: -117.408775 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -406.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.348027 (E_RNA) where: Base-Base interactions energy: -304.733 where: short stacking energy: -121.046 Base-Backbone interact. energy: 0.944 local terms energy: -108.638343 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 6.282 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -384.840978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404863 (E_RNA) where: Base-Base interactions energy: -283.946 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.275 local terms energy: -105.184314 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -616.914813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271293 (E_RNA) where: Base-Base interactions energy: -450.951 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.001 local terms energy: -166.657675 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -610.119180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297571 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.000 local terms energy: -153.808850 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -602.929185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.929185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160481 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.006 local terms energy: -164.580032 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.829 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -565.276702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382872 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.313 local terms energy: -144.712434 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -43.954 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -557.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354737 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -157.641 Base-Backbone interact. energy: 6.919 local terms energy: -150.816445 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -526.959453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586996 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -147.737 Base-Backbone interact. energy: -1.185 local terms energy: -138.551729 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -486.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617398 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -133.196 Base-Backbone interact. energy: 4.233 local terms energy: -128.467806 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -460.400173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.400173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.787536 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.762 local terms energy: -125.346109 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 8.387 (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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -384.699420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218782 (E_RNA) where: Base-Base interactions energy: -291.745 where: short stacking energy: -99.860 Base-Backbone interact. energy: -1.058 local terms energy: -103.416683 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -373.473150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.743289 (E_RNA) where: Base-Base interactions energy: -303.564 where: short stacking energy: -105.377 Base-Backbone interact. energy: 0.460 local terms energy: -75.638731 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -609.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782493 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.463794 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.715 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -611.879295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.879295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308453 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.075 local terms energy: -166.323999 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -602.281846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384840 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.042 local terms energy: -162.130928 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -578.923186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093574 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.258 local terms energy: -154.693800 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -45.380 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: 52 Temperature: 1.100000 Total energy: -544.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552805 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -152.135 Base-Backbone interact. energy: 0.120 local terms energy: -139.464509 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -552.476423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805802 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.889 local terms energy: -137.081471 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.048 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -459.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616134 (E_RNA) where: Base-Base interactions energy: -347.676 where: short stacking energy: -128.962 Base-Backbone interact. energy: 0.039 local terms energy: -120.257854 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -476.723093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062480 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -132.667 Base-Backbone interact. energy: 1.583 local terms energy: -116.473270 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -382.625870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.821469 (E_RNA) where: Base-Base interactions energy: -279.964 where: short stacking energy: -108.994 Base-Backbone interact. energy: -0.172 local terms energy: -115.685360 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 13.196 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -364.989777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641609 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -102.128 Base-Backbone interact. energy: 0.454 local terms energy: -105.962497 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 10.652 (S_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: 53 Temperature: 0.900000 Total energy: -615.810969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.810969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.090648 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.124 local terms energy: -171.504032 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -605.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832433 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.002 local terms energy: -167.049022 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -49.432 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -600.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822258 (E_RNA) where: Base-Base interactions energy: -443.982 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.244 local terms energy: -156.596631 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -580.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091029 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.085 local terms energy: -147.881935 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -549.697276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526697 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -153.659 Base-Backbone interact. energy: 0.018 local terms energy: -141.977824 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -546.745094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.745094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650286 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -153.380 Base-Backbone interact. energy: 4.178 local terms energy: -140.120937 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -479.395967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223914 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.109 local terms energy: -122.605272 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -492.346373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.427427 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -131.923 Base-Backbone interact. energy: 0.634 local terms energy: -123.184645 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -397.806187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.806187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.715990 (E_RNA) where: Base-Base interactions energy: -291.799 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.470 local terms energy: -109.446922 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -370.843582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014924 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -117.844 Base-Backbone interact. energy: 0.347 local terms energy: -111.806257 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -623.312348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.611184 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.000 local terms energy: -172.108543 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -601.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123032 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -154.814874 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -602.487351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768134 (E_RNA) where: Base-Base interactions energy: -447.957 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.809631 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -574.542596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819520 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.292 local terms energy: -145.625100 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -555.608925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.608925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075676 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.009 local terms energy: -141.858014 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -542.396353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885419 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -140.893 Base-Backbone interact. energy: -1.732 local terms energy: -153.878293 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -504.688943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.688943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889612 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.599 local terms energy: -119.182732 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -476.269275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.269275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985560 (E_RNA) where: Base-Base interactions energy: -341.047 where: short stacking energy: -141.445 Base-Backbone interact. energy: 2.954 local terms energy: -143.893268 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -406.027394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.027394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.418469 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.191 local terms energy: -102.156151 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -361.188147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.465246 (E_RNA) where: Base-Base interactions energy: -265.033 where: short stacking energy: -94.674 Base-Backbone interact. energy: 2.558 local terms energy: -112.990343 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 14.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -611.231358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.361696 (E_RNA) where: Base-Base interactions energy: -456.231 where: short stacking energy: -176.014 Base-Backbone interact. energy: -0.003 local terms energy: -155.127569 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.599 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: 55 Temperature: 0.950000 Total energy: -602.932785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158878 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.015 local terms energy: -166.584872 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -603.716597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878791 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.000 local terms energy: -157.545101 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -579.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855663 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.175 local terms energy: -153.831012 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -561.436303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.770366 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.312 local terms energy: -139.689257 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.906 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -538.000898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488689 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.478 local terms energy: -142.169278 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 1.488 (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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -503.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177462 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.285 local terms energy: -128.019924 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.975 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -475.527439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.527439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750476 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.058 local terms energy: -123.465449 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -405.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.355517 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.372 local terms energy: -105.394227 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -378.934562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.934562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.391402 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -101.807 Base-Backbone interact. energy: 1.129 local terms energy: -112.362529 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.418824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499898 (E_RNA) where: Base-Base interactions energy: -451.787 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.944244 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -609.360699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481042 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.002 local terms energy: -170.789115 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.045 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -601.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046663 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.000 local terms energy: -150.100826 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.597 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -591.417754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642285 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.109 local terms energy: -162.646173 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -536.757425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004229 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.751 local terms energy: -131.742168 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -546.196108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615076 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -147.952 Base-Backbone interact. energy: 0.808 local terms energy: -141.822727 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -483.937467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.937467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.838728 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.128 local terms energy: -136.087903 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -493.918189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.088599 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -147.039 Base-Backbone interact. energy: -1.136 local terms energy: -121.048694 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -398.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.922674 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -111.983 Base-Backbone interact. energy: 3.444 local terms energy: -114.240967 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 10.578 (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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -375.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089249 (E_RNA) where: Base-Base interactions energy: -275.096 where: short stacking energy: -107.227 Base-Backbone interact. energy: -1.560 local terms energy: -109.433778 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.996288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.996288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257622 (E_RNA) where: Base-Base interactions energy: -453.829 where: short stacking energy: -175.175 Base-Backbone interact. energy: 0.457 local terms energy: -157.340490 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -604.636393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.907430 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.390956 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -602.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278266 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.044 local terms energy: -164.772878 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.693 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -546.988229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506263 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -148.248 Base-Backbone interact. energy: 1.553 local terms energy: -138.823394 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -572.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122554 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.110 local terms energy: -153.040685 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -555.156130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835609 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.424 local terms energy: -140.564052 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.342148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445938 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -137.751 Base-Backbone interact. energy: 0.168 local terms energy: -128.354359 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -492.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.814046 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.969 local terms energy: -125.576079 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -470.189805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.189805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.472373 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -126.905 Base-Backbone interact. energy: 0.318 local terms energy: -115.810514 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -373.296858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.479050 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -101.766 Base-Backbone interact. energy: 2.080 local terms energy: -101.163309 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 13.182 (S_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: 58 Temperature: 0.900000 Total energy: -613.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860961 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.004 local terms energy: -168.063947 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -601.780705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249003 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.001 local terms energy: -159.048685 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -601.394811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639227 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.868 local terms energy: -160.919502 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.222 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -555.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515310 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.162 local terms energy: -145.651866 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.610 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: 58 Temperature: 1.100000 Total energy: -578.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512194 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.046 local terms energy: -144.321851 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -534.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878003 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -149.839 Base-Backbone interact. energy: 0.815 local terms energy: -143.658536 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -490.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335188 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.039 local terms energy: -140.678582 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -495.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159504 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.426 local terms energy: -131.505822 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -466.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.616945 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -124.776 Base-Backbone interact. energy: 0.583 local terms energy: -121.396916 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -365.711134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.711134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517169 (E_RNA) where: Base-Base interactions energy: -273.262 where: short stacking energy: -98.354 Base-Backbone interact. energy: -1.069 local terms energy: -104.185341 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -610.327230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.327230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449229 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.000 local terms energy: -169.066638 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -606.421557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519259 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.289 local terms energy: -161.918888 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -607.055507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173436 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.560 local terms energy: -165.381130 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.139 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.043889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356585 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.001 local terms energy: -145.674658 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -556.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.441701 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -160.039 Base-Backbone interact. energy: 1.860 local terms energy: -136.006582 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.676230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929846 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -156.557 Base-Backbone interact. energy: -1.801 local terms energy: -142.730575 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -41.720 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -488.079827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.031661 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -133.679 Base-Backbone interact. energy: 0.997 local terms energy: -131.520520 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -479.230560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.230560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351032 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.523 local terms energy: -126.271897 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -484.389076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514842 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -127.827 Base-Backbone interact. energy: -1.044 local terms energy: -123.219416 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -37.842 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -388.057361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699523 (E_RNA) where: Base-Base interactions energy: -295.576 where: short stacking energy: -114.017 Base-Backbone interact. energy: 2.626 local terms energy: -108.749189 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.992485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394224 (E_RNA) where: Base-Base interactions energy: -451.014 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.293 local terms energy: -160.086755 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -52.230 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -609.000303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098867 (E_RNA) where: Base-Base interactions energy: -448.646 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.000 local terms energy: -160.941041 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -588.101236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254101 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.161 local terms energy: -144.675931 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.232 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: 60 Temperature: 1.050000 Total energy: -597.524823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.888093 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.011 local terms energy: -161.140666 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -553.150360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104176 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.939 local terms energy: -146.066992 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.954 (S_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: 60 Temperature: 1.150000 Total energy: -544.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559657 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.009 local terms energy: -131.238553 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -494.945044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.945044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.400861 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.074 local terms energy: -128.311806 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. 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: -474.858036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.021980 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.232 local terms energy: -135.170239 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -380.420552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989878 (E_RNA) where: Base-Base interactions energy: -289.394 where: short stacking energy: -106.263 Base-Backbone interact. energy: 0.480 local terms energy: -103.075268 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -490.793879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.913611 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -134.081 Base-Backbone interact. energy: 0.646 local terms energy: -125.456008 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -613.531729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775606 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.360 local terms energy: -166.904866 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -607.227830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465922 (E_RNA) where: Base-Base interactions energy: -448.795 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.238 local terms energy: -158.432558 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.780582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977344 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.007 local terms energy: -149.049747 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -48.364 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: 61 Temperature: 1.050000 Total energy: -594.437181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809343 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.000 local terms energy: -158.793498 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.206741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.206741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940152 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -150.370 Base-Backbone interact. energy: 1.131 local terms energy: -137.342203 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -503.014504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944482 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -135.536 Base-Backbone interact. energy: 1.137 local terms energy: -141.548669 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.930 (S_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: 61 Temperature: 1.200000 Total energy: -544.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077957 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -156.495 Base-Backbone interact. energy: 0.248 local terms energy: -135.366347 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -462.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328324 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.023 local terms energy: -117.759988 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 3.188 (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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -367.429465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.429465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360479 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -105.273 Base-Backbone interact. energy: 0.207 local terms energy: -104.419424 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 11.931 (S_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: 61 Temperature: 1.350000 Total energy: -477.785285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.785285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299256 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -135.450 Base-Backbone interact. energy: -1.005 local terms energy: -112.065338 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830235 (E_RNA) where: Base-Base interactions energy: -449.852 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.576 local terms energy: -166.401654 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.194 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: 62 Temperature: 0.950000 Total energy: -606.155219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468216 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.000 local terms energy: -160.520623 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -605.823625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951781 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.000 local terms energy: -162.264415 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.069 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.519352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118115 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -162.621 Base-Backbone interact. energy: 0.438 local terms energy: -148.791568 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -516.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253250 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.383 local terms energy: -124.940490 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -531.819031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452745 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -137.134 Base-Backbone interact. energy: -1.740 local terms energy: -142.043481 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -476.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.754777 (E_RNA) where: Base-Base interactions energy: -358.056 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.007 local terms energy: -121.691192 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -535.287782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.737952 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.541 local terms energy: -136.093149 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.638 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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -507.638960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084105 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -138.983 Base-Backbone interact. energy: -1.265 local terms energy: -129.180554 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 2.445 (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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -355.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.397988 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -96.367 Base-Backbone interact. energy: -1.443 local terms energy: -105.931566 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.923518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450009 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.002 local terms energy: -167.163206 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -609.511267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.748175 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.006 local terms energy: -159.447620 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -606.859856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072747 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.305 local terms energy: -165.588584 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.553 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: 63 Temperature: 1.050000 Total energy: -581.193182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436645 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.168 local terms energy: -153.331707 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -513.974423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.974423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057900 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.672 local terms energy: -136.274728 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -33.685 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -554.613793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838651 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -151.861 Base-Backbone interact. energy: 2.161 local terms energy: -141.578155 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.956 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.755671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053701 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.065 local terms energy: -126.888033 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -501.258055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.258055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022771 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -133.181 Base-Backbone interact. energy: 5.997 local terms energy: -149.601178 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -37.939 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -532.835019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261342 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -150.892 Base-Backbone interact. energy: 0.364 local terms energy: -136.677218 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -361.818514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.668380 (E_RNA) where: Base-Base interactions energy: -259.154 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.426 local terms energy: -111.088650 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -614.966991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263610 (E_RNA) where: Base-Base interactions energy: -457.939 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.046707 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -609.479127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592915 (E_RNA) where: Base-Base interactions energy: -451.971 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.124 local terms energy: -157.910090 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -601.270442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630268 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.045 local terms energy: -164.434160 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.272 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.957993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457727 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -164.293 Base-Backbone interact. energy: 0.269 local terms energy: -146.259661 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -560.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548259 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.122 local terms energy: -156.406917 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -517.588493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.588493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915912 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -140.903 Base-Backbone interact. energy: 1.192 local terms energy: -132.480463 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -532.617836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384118 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.034 local terms energy: -143.280241 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -483.223485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134413 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -125.250 Base-Backbone interact. energy: 0.849 local terms energy: -135.807585 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.911 (S_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: 64 Temperature: 1.300000 Total energy: -540.902319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.902319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109371 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -153.213 Base-Backbone interact. energy: 0.536 local terms energy: -141.044350 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -373.614626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563674 (E_RNA) where: Base-Base interactions energy: -283.250 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.404 local terms energy: -99.909569 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -619.413436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.413436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.588904 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.000 local terms energy: -169.335779 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.231 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -625.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.186843 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.001 local terms energy: -176.721575 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -602.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639596 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.590 local terms energy: -160.739352 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.708 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -590.403636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850624 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.048 local terms energy: -162.746877 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.263404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110883 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.900 local terms energy: -147.227968 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -530.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873247 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.741 local terms energy: -134.814928 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -497.772420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942670 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -139.923 Base-Backbone interact. energy: 0.359 local terms energy: -126.049825 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 2.170 (S_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: 65 Temperature: 1.250000 Total energy: -526.611804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.611804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604244 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.141 local terms energy: -128.564816 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -480.115312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.115312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299016 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.637 local terms energy: -126.756282 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -353.268596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.268596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828989 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.651 local terms energy: -100.849424 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 8.560 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -617.901886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.901886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.021107 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.002 local terms energy: -168.036890 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.691 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -608.976757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040350 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.000 local terms energy: -164.627911 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020410 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.004 local terms energy: -156.009389 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.998298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096693 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.314 local terms energy: -150.721289 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.727 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -534.826438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.826438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719988 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.065 local terms energy: -142.716586 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.894 (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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -552.639168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542870 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.815 local terms energy: -148.489974 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -539.357252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.919223 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -150.505 Base-Backbone interact. energy: 1.119 local terms energy: -131.623498 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.991 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.612243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.337479 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.331 local terms energy: -129.568452 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 2.725 (S_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: 66 Temperature: 1.300000 Total energy: -499.151407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.961216 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -134.740 Base-Backbone interact. energy: 0.583 local terms energy: -131.836574 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.884 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -399.595539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.595539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.246541 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.746 local terms energy: -106.575757 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 10.651 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -616.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577506 (E_RNA) where: Base-Base interactions energy: -447.601 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.577 local terms energy: -168.399061 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.686 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: 67 Temperature: 0.950000 Total energy: -606.051689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158098 (E_RNA) where: Base-Base interactions energy: -448.627 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.007 local terms energy: -157.524191 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.257 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -603.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416517 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.002 local terms energy: -166.910928 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -589.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083526 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.082 local terms energy: -150.160547 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -47.870 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -528.736096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.736096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305219 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.057 local terms energy: -142.343888 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -549.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.358628 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -158.368 Base-Backbone interact. energy: 0.936 local terms energy: -138.893042 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.828 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: 67 Temperature: 1.200000 Total energy: -533.623300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396746 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.009 local terms energy: -129.877811 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -500.190292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.190292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339303 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.034 local terms energy: -130.039132 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 3.149 (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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -492.546391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.202656 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.288 local terms energy: -119.223033 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 3.656 (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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -386.273264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.273264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600597 (E_RNA) where: Base-Base interactions energy: -283.321 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.436 local terms energy: -107.843070 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -614.392590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.492976 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.698 local terms energy: -164.368400 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.480 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -608.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946697 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.003 local terms energy: -163.302140 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -604.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249392 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.239 local terms energy: -156.445270 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.574 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: 68 Temperature: 1.050000 Total energy: -592.568288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725831 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.004 local terms energy: -146.693433 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -555.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134107 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -159.200 Base-Backbone interact. energy: 0.925 local terms energy: -144.774947 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -41.157 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -534.698529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499537 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -145.270 Base-Backbone interact. energy: 2.221 local terms energy: -150.369510 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -498.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.366881 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.213 local terms energy: -128.796523 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -529.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.167202 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -148.535 Base-Backbone interact. energy: 0.512 local terms energy: -125.415483 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -486.549306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.549306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693514 (E_RNA) where: Base-Base interactions energy: -368.120 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.957 local terms energy: -122.529791 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -367.513655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.513655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.247855 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.065 local terms energy: -108.034787 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.796131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043002 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -162.408569 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -612.249138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296690 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.001 local terms energy: -171.520542 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -613.428959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.428959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.647601 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.125 local terms energy: -156.828079 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -597.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107947 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.338 local terms energy: -162.618921 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -546.008111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208921 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.479 local terms energy: -133.628878 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -519.038331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.038331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261919 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -145.941 Base-Backbone interact. energy: 1.025 local terms energy: -134.130741 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -533.742723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829875 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -151.526 Base-Backbone interact. energy: 2.694 local terms energy: -134.658229 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -532.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.374046 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -151.921 Base-Backbone interact. energy: 1.883 local terms energy: -137.072475 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -494.111085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.111085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371647 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.780 local terms energy: -134.627174 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -397.256564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.256564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686501 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.454 local terms energy: -107.791155 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.101679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.254724 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.247 local terms energy: -171.636376 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -52.104 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -605.125527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623116 (E_RNA) where: Base-Base interactions energy: -447.117 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.003 local terms energy: -158.503415 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.982 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -608.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735589 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.696143 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -597.307844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721964 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.282 local terms energy: -156.888258 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -560.960483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253081 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -156.093 Base-Backbone interact. energy: 0.074 local terms energy: -142.806652 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580409 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.043 local terms energy: -131.844853 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -522.421323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952185 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.728 local terms energy: -127.358856 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -541.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591476 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.014 local terms energy: -131.679253 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -486.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.118923 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -136.062 Base-Backbone interact. energy: 1.989 local terms energy: -118.460037 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -402.933123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.933123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.002540 (E_RNA) where: Base-Base interactions energy: -288.245 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.053 local terms energy: -121.704570 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -611.167815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.744634 (E_RNA) where: Base-Base interactions energy: -449.612 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.001 local terms energy: -162.131316 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.706 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -611.849012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016204 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.156 local terms energy: -164.438981 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.394 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -617.402715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.402715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.605476 (E_RNA) where: Base-Base interactions energy: -458.045 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.240 local terms energy: -159.320496 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -594.857043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954471 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -155.831125 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -557.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114631 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -155.738 Base-Backbone interact. energy: 0.848 local terms energy: -137.763314 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.421 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -518.552995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.182788 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -147.496 Base-Backbone interact. energy: 1.657 local terms energy: -138.095270 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 3.630 (S_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: -496.137374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.137374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593268 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.196 local terms energy: -131.516696 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -526.998034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957462 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -149.384 Base-Backbone interact. energy: 0.099 local terms energy: -124.531107 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -37.701 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -472.452780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525777 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.406 local terms energy: -123.624218 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 3.073 (S_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: 71 Temperature: 1.350000 Total energy: -416.555456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.555456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.259600 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -112.128 Base-Backbone interact. energy: 3.333 local terms energy: -107.901707 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -619.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.305613 (E_RNA) where: Base-Base interactions energy: -458.735 where: short stacking energy: -181.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.568936 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -602.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948328 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.481708 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.765 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.720782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833940 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.046 local terms energy: -173.648167 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.875 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: 72 Temperature: 1.050000 Total energy: -596.375016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524351 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -158.778489 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -548.985159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557428 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -155.298 Base-Backbone interact. energy: 2.832 local terms energy: -141.350268 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.356 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: 72 Temperature: 1.150000 Total energy: -513.522841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363491 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -138.521 Base-Backbone interact. energy: 1.875 local terms energy: -138.453970 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.841 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -547.931813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449022 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -157.137 Base-Backbone interact. energy: 4.091 local terms energy: -136.523099 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.754 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -500.067838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.067838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269509 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -144.166 Base-Backbone interact. energy: 3.372 local terms energy: -136.386441 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369135 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -140.921 Base-Backbone interact. energy: -1.093 local terms energy: -117.399052 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -418.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.594677 (E_RNA) where: Base-Base interactions energy: -298.543 where: short stacking energy: -110.467 Base-Backbone interact. energy: 0.820 local terms energy: -123.872197 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.302190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347111 (E_RNA) where: Base-Base interactions energy: -454.807 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.123 local terms energy: -155.417058 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.576 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -614.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.831532 (E_RNA) where: Base-Base interactions energy: -451.095 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.451 local terms energy: -163.285562 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -596.029928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711045 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.043 local terms energy: -160.391760 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -51.026 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -559.172840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.172840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854896 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.994 local terms energy: -136.650743 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -591.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314581 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.004 local terms energy: -152.580105 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -566.865294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863172 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -155.545 Base-Backbone interact. energy: 3.033 local terms energy: -151.364147 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -519.487749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680575 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -145.616 Base-Backbone interact. energy: 3.284 local terms energy: -125.097809 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -527.119675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935399 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -142.539 Base-Backbone interact. energy: -1.521 local terms energy: -133.646019 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.743 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -477.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686542 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -131.620 Base-Backbone interact. energy: 0.853 local terms energy: -128.368946 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -412.299217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.299217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.062786 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -113.830 Base-Backbone interact. energy: 1.523 local terms energy: -98.550218 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -617.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.683057 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.164 local terms energy: -170.615697 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.456 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.125592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271436 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.123 local terms energy: -162.695991 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.239 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -606.620200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780945 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.167 local terms energy: -170.393699 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -550.293524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671491 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -151.805 Base-Backbone interact. energy: 2.031 local terms energy: -143.237054 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -588.365453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836863 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.576 local terms energy: -156.555236 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -558.880658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753960 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.598 local terms energy: -147.057381 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.603796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938595 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.314 local terms energy: -135.518297 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -527.273042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.123123 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -141.098 Base-Backbone interact. energy: 1.860 local terms energy: -139.406950 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -428.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.557792 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -117.498 Base-Backbone interact. energy: 2.977 local terms energy: -120.881417 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -480.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136754 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.967 local terms energy: -123.898795 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -614.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.414622 (E_RNA) where: Base-Base interactions energy: -450.892 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.002 local terms energy: -163.520960 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -611.728555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964296 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.008 local terms energy: -164.777862 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -598.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649003 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.016 local terms energy: -160.436909 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.818 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -600.402165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638147 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.120374 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -556.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619330 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -153.547 Base-Backbone interact. energy: 0.047 local terms energy: -145.836202 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -558.261314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866740 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -156.127 Base-Backbone interact. energy: 2.152 local terms energy: -150.641808 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.495 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -521.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487258 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -142.731 Base-Backbone interact. energy: 2.754 local terms energy: -139.691488 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 7.248 (S_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: 75 Temperature: 1.250000 Total energy: -508.191866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384967 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -137.436 Base-Backbone interact. energy: 2.549 local terms energy: -134.690949 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -399.572829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.572829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.215468 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.114 local terms energy: -93.139975 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -472.483434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.174487 (E_RNA) where: Base-Base interactions energy: -350.666 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.231 local terms energy: -124.276976 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -614.013296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579536 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -167.740953 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.713 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -606.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639962 (E_RNA) where: Base-Base interactions energy: -447.516 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.007 local terms energy: -159.116561 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -605.600764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856155 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -167.895 Base-Backbone interact. energy: 0.357 local terms energy: -160.818821 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -599.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595898 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.002 local terms energy: -154.854417 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.736 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -568.409272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605162 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.458 local terms energy: -145.800649 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.304 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -531.779658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457975 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -150.184 Base-Backbone interact. energy: -1.214 local terms energy: -133.464865 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -38.176 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -539.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637230 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.510 local terms energy: -136.537862 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -507.628693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273739 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -145.451 Base-Backbone interact. energy: 1.883 local terms energy: -123.981433 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.509801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.509801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126824 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.877 local terms energy: -122.938241 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -413.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.726486 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -114.999 Base-Backbone interact. energy: 0.445 local terms energy: -114.822217 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -614.048201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.125616 (E_RNA) where: Base-Base interactions energy: -450.037 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.004 local terms energy: -164.084835 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.510 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: 77 Temperature: 0.950000 Total energy: -608.231250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502672 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.042 local terms energy: -164.892466 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -603.027798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252778 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -154.828524 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -591.853729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020416 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.043 local terms energy: -154.854745 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.901 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -557.601186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207083 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -156.663 Base-Backbone interact. energy: 0.346 local terms energy: -137.441396 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -550.094391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943727 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -150.276 Base-Backbone interact. energy: -1.734 local terms energy: -140.979745 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -537.491440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.491440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097797 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.105 local terms energy: -137.514025 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -483.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245480 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.051 local terms energy: -124.595341 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -522.549528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.241306 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.331 local terms energy: -120.955240 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.567 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -402.454465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.671500 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -119.510 Base-Backbone interact. energy: 0.665 local terms energy: -98.218132 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 10.217 (S_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: 78 Temperature: 0.900000 Total energy: -615.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683096 (E_RNA) where: Base-Base interactions energy: -453.103 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.004 local terms energy: -163.387746 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028933 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.002 local terms energy: -159.917098 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471106 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.003 local terms energy: -164.014938 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -587.762472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.131192 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.002 local terms energy: -147.619080 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -564.130433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432241 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -160.500 Base-Backbone interact. energy: 2.007 local terms energy: -141.746053 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -550.078225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530830 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.211 local terms energy: -137.982284 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.039 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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925741 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.471 local terms energy: -139.685324 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -509.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339513 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -145.626 Base-Backbone interact. energy: 1.079 local terms energy: -127.146885 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -505.531317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.531317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341012 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -138.876 Base-Backbone interact. energy: 0.775 local terms energy: -133.230436 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -39.959 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -413.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.535023 (E_RNA) where: Base-Base interactions energy: -309.908 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.163 local terms energy: -110.464239 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 7.237 (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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -613.198501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.198501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378189 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.334 local terms energy: -164.545614 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -609.246687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641534 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.331 local terms energy: -163.546676 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.309521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454161 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.914672 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.375 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -596.728826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403030 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.004 local terms energy: -151.302381 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.119 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -563.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828393 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.282 local terms energy: -146.145344 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -554.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644308 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -158.176 Base-Backbone interact. energy: 2.272 local terms energy: -136.791433 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -514.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.992810 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.641 local terms energy: -138.798134 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -37.832 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -524.002624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000130 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.718 local terms energy: -144.368654 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -514.839377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.839377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849702 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.430 local terms energy: -141.185185 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -445.053261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.053261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535487 (E_RNA) where: Base-Base interactions energy: -341.752 where: short stacking energy: -124.603 Base-Backbone interact. energy: 2.412 local terms energy: -111.899883 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 5.482 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -617.407053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.407053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.662411 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.001 local terms energy: -164.050955 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -608.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281621 (E_RNA) where: Base-Base interactions energy: -451.872 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.197 local terms energy: -156.213352 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -590.178616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353051 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.008 local terms energy: -152.144157 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.155 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -596.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287448 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.125 local terms energy: -155.195376 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.750 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -545.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830663 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -153.265 Base-Backbone interact. energy: 1.774 local terms energy: -131.670808 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -555.994764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469802 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -154.170 Base-Backbone interact. energy: -1.103 local terms energy: -142.611582 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -538.392395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.392395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506053 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -147.151 Base-Backbone interact. energy: -1.568 local terms energy: -137.580319 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -523.419902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185019 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.630 local terms energy: -134.199329 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.679 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -524.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487137 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -138.943 Base-Backbone interact. energy: 0.617 local terms energy: -136.046148 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -424.356493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.356493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.759798 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.907 local terms energy: -110.172400 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -30.214 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -619.109533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.109533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.585193 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.492 local terms energy: -167.051696 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.235 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.325399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630956 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.157 local terms energy: -157.925897 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -585.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477015 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.097 local terms energy: -155.465502 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -591.373170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632724 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.006 local terms energy: -156.678379 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -544.445350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616538 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.581 local terms energy: -142.277495 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -556.392462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959300 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.667 local terms energy: -144.154212 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.622 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -534.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759474 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.643 local terms energy: -142.179354 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -519.165446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502394 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -140.301 Base-Backbone interact. energy: 0.810 local terms energy: -146.031382 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -513.524822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733256 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -137.369 Base-Backbone interact. energy: 5.249 local terms energy: -134.297921 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -407.930364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.930364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.712490 (E_RNA) where: Base-Base interactions energy: -299.424 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.086 local terms energy: -113.203264 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -615.791573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878361 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.001 local terms energy: -161.850344 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.047 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: 82 Temperature: 0.950000 Total energy: -611.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719638 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -179.259 Base-Backbone interact. energy: -0.572 local terms energy: -156.545440 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -600.015693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169352 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.000 local terms energy: -167.621041 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -52.492 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -596.135895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410519 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.002 local terms energy: -157.760819 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -46.617 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -568.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176835 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.310 local terms energy: -147.701157 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -559.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434989 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.208 local terms energy: -139.302068 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.115 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -540.519313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298646 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -147.056 Base-Backbone interact. energy: 1.536 local terms energy: -141.675481 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -530.286286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833496 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -151.180 Base-Backbone interact. energy: 4.349 local terms energy: -135.057846 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -487.861851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.861851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718647 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.549 local terms energy: -138.307534 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -424.916378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519216 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -120.860 Base-Backbone interact. energy: 4.883 local terms energy: -122.692297 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.640902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.744655 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.041 local terms energy: -164.279552 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.099 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: 83 Temperature: 0.950000 Total energy: -610.074451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.074451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267721 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.202668 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -51.189 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -609.733290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795868 (E_RNA) where: Base-Base interactions energy: -455.950 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.042 local terms energy: -153.804032 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -49.444 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -574.813779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197744 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.556 local terms energy: -146.415631 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -574.726207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906879 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.018 local terms energy: -152.805666 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -547.170384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540774 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -149.915 Base-Backbone interact. energy: 1.171 local terms energy: -138.719896 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -40.479 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -541.411380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.145067 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -153.650 Base-Backbone interact. energy: 0.334 local terms energy: -131.158738 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -520.157065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139307 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -137.385 Base-Backbone interact. energy: -2.173 local terms energy: -139.029656 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -520.578943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389296 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -142.393 Base-Backbone interact. energy: -1.005 local terms energy: -128.361546 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -40.201 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -425.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.396885 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -120.810 Base-Backbone interact. energy: -1.155 local terms energy: -110.183151 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 9.177 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.200111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.200111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.497499 (E_RNA) where: Base-Base interactions energy: -450.806 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.002 local terms energy: -164.689535 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.485798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802082 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.002 local terms energy: -158.086925 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.132 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550670 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -159.262945 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.262 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -583.522604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003826 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -161.937 Base-Backbone interact. energy: 1.241 local terms energy: -156.008064 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -572.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249841 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.031 local terms energy: -155.127144 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -49.305 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -553.024532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082128 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -155.851 Base-Backbone interact. energy: 2.622 local terms energy: -150.659719 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -44.599 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -529.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.840779 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.558 local terms energy: -141.780238 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -37.156 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -533.842997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270130 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -156.015 Base-Backbone interact. energy: 2.428 local terms energy: -125.168795 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -518.406178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.914255 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.369 local terms energy: -134.935424 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -419.211240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.211240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.100673 (E_RNA) where: Base-Base interactions energy: -310.410 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.486 local terms energy: -120.763970 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.176538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.176538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414432 (E_RNA) where: Base-Base interactions energy: -453.126 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.287717 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.658 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: 85 Temperature: 0.950000 Total energy: -599.695650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925633 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.000 local terms energy: -158.322914 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -593.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005841 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.003 local terms energy: -161.459250 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.367 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -581.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651885 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -158.338 Base-Backbone interact. energy: 0.850 local terms energy: -154.629339 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -584.970568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034163 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.003 local terms energy: -144.334885 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.645 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476960 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.554 local terms energy: -134.866243 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.532 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -538.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557133 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -138.654 Base-Backbone interact. energy: 2.065 local terms energy: -152.659588 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -518.459266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984540 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.501 local terms energy: -117.083406 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -532.337173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305115 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.580 local terms energy: -130.151984 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.855 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: 85 Temperature: 1.350000 Total energy: -384.428971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626724 (E_RNA) where: Base-Base interactions energy: -284.417 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.365 local terms energy: -112.197507 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -611.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224203 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.000 local terms energy: -159.456458 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.371019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512459 (E_RNA) where: Base-Base interactions energy: -449.074 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -156.436730 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -599.326394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784183 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -154.849841 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.248 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -572.431158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110104 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.336 local terms energy: -158.250616 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -577.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299645 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.009 local terms energy: -148.391147 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -537.802793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131919 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -142.952 Base-Backbone interact. energy: -2.431 local terms energy: -135.843171 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.473 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -551.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417873 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -151.446 Base-Backbone interact. energy: 2.441 local terms energy: -130.615994 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.555 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -526.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.769734 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.534 local terms energy: -143.772231 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -522.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678930 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.457 local terms energy: -127.459400 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -385.132577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.370437 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.630 local terms energy: -121.746343 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -622.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.780850 (E_RNA) where: Base-Base interactions energy: -452.827 where: short stacking energy: -178.628 Base-Backbone interact. energy: -0.430 local terms energy: -169.523839 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -52.171 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: 87 Temperature: 0.950000 Total energy: -596.050780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277365 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.002 local terms energy: -149.667395 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -597.127949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.127949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222697 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.002 local terms energy: -156.715000 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -596.408678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590703 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -151.304950 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.821 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -554.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.801723 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -151.556 Base-Backbone interact. energy: 0.183 local terms energy: -147.268330 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -44.557 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -543.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065983 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.919 local terms energy: -132.823700 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.125 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.178107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.647113 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -144.402 Base-Backbone interact. energy: -1.576 local terms energy: -133.759252 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.934 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -527.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804651 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -142.881 Base-Backbone interact. energy: -1.233 local terms energy: -139.437988 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -521.032413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.032413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728404 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -145.048 Base-Backbone interact. energy: 0.155 local terms energy: -127.624027 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -385.702219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843044 (E_RNA) where: Base-Base interactions energy: -289.999 where: short stacking energy: -98.023 Base-Backbone interact. energy: 0.828 local terms energy: -104.672296 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 8.141 (S_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: 88 Temperature: 0.900000 Total energy: -611.291810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432836 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.368 local terms energy: -163.211700 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.124 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: 88 Temperature: 0.950000 Total energy: -615.978812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.978812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.294358 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.007 local terms energy: -171.494875 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -605.400385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480389 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.216 local terms energy: -158.216348 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.692 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.518098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978548 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.574 local terms energy: -155.117790 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.301 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -546.249553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021339 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.622 local terms energy: -140.379762 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.230 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -553.429028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904844 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.144 local terms energy: -137.766119 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -533.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140277 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -158.575 Base-Backbone interact. energy: 0.062 local terms energy: -121.780185 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.512 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -527.515971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.515971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611332 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.034 local terms energy: -137.775318 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.095 (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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -517.980019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.980019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205277 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.477 local terms energy: -130.493030 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -39.933 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -399.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.804673 (E_RNA) where: Base-Base interactions energy: -281.675 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.396 local terms energy: -130.733660 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -623.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.329264 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.042 local terms energy: -170.666137 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.467822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822774 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -170.920 Base-Backbone interact. energy: 1.304 local terms energy: -157.263244 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -609.444661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673822 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.000 local terms energy: -164.501460 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -593.135698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345103 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.014 local terms energy: -159.452366 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -549.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.957502 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -149.225 Base-Backbone interact. energy: -2.199 local terms energy: -138.769671 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -548.981960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318054 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -157.490 Base-Backbone interact. energy: 3.486 local terms energy: -144.748155 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -555.083354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559800 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.923 local terms energy: -139.321636 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -42.485 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -528.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183437 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -150.830 Base-Backbone interact. energy: 0.502 local terms energy: -124.275969 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -39.897 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -503.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.150602 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -144.454 Base-Backbone interact. energy: 1.794 local terms energy: -123.785516 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -394.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.196651 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -111.251 Base-Backbone interact. energy: 0.482 local terms energy: -103.640329 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.026222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.026222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197688 (E_RNA) where: Base-Base interactions energy: -445.920 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.012 local terms energy: -157.265853 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.191 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: 90 Temperature: 0.950000 Total energy: -609.538361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836120 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.156 local terms energy: -163.434617 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -610.772070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011561 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.149 local terms energy: -163.197782 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -588.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197714 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -152.573703 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -559.708006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250754 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -155.615 Base-Backbone interact. energy: 2.676 local terms energy: -143.039128 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -538.070659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293656 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -151.486 Base-Backbone interact. energy: 5.426 local terms energy: -126.975716 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -42.255 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: 90 Temperature: 1.200000 Total energy: -536.876974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804750 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.949 local terms energy: -138.249420 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -546.045970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697705 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.091 local terms energy: -142.247306 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -498.425831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039896 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -139.660 Base-Backbone interact. energy: 0.181 local terms energy: -125.712880 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -416.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.823621 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -125.012 Base-Backbone interact. energy: -0.183 local terms energy: -98.413950 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.636222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724535 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.001 local terms energy: -159.991186 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -606.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002414 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.012 local terms energy: -166.686511 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -605.564484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648032 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.421890 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -559.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705084 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -143.112 Base-Backbone interact. energy: -1.699 local terms energy: -144.169639 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.175 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -581.700457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122215 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.004 local terms energy: -146.190535 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -547.797310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339775 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -148.188 Base-Backbone interact. energy: 0.930 local terms energy: -143.349717 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -532.132838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822602 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -151.829 Base-Backbone interact. energy: 2.886 local terms energy: -126.664075 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.459 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: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -548.932103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197396 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.021 local terms energy: -135.963692 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.211 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -518.879742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875674 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -149.584 Base-Backbone interact. energy: 4.668 local terms energy: -138.543082 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -417.719288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.719288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.306151 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -120.318 Base-Backbone interact. energy: 7.950 local terms energy: -113.921291 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -614.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.780570 (E_RNA) where: Base-Base interactions energy: -452.745 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.003 local terms energy: -162.032591 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -51.367 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -615.037994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392903 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -174.568 Base-Backbone interact. energy: 0.372 local terms energy: -168.957848 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -602.830609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387211 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.079 local terms energy: -159.826262 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.557 (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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -562.581865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013377 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.854 local terms energy: -146.346279 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.183 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: 92 Temperature: 1.100000 Total energy: -585.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720969 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.000 local terms energy: -153.319105 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.869714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579009 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -152.618 Base-Backbone interact. energy: 0.506 local terms energy: -145.076542 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -547.592915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782193 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -152.387 Base-Backbone interact. energy: 2.272 local terms energy: -133.263651 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -528.596897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145961 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -143.743 Base-Backbone interact. energy: -1.813 local terms energy: -135.912806 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -505.196473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.196473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.575267 (E_RNA) where: Base-Base interactions energy: -388.647 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.554 local terms energy: -121.373569 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 5.379 (S_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: 92 Temperature: 1.350000 Total energy: -440.148077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.148077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.941695 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -125.803 Base-Backbone interact. energy: 2.016 local terms energy: -101.481888 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -614.274602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.274602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.328058 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.172 local terms energy: -160.912212 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -607.574798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782416 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.609 local terms energy: -166.587577 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -598.023534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209168 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.012 local terms energy: -158.534045 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.311 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: 93 Temperature: 1.050000 Total energy: -594.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.971428 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.000 local terms energy: -155.191489 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -554.738366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141698 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -149.143 Base-Backbone interact. energy: 1.632 local terms energy: -144.907379 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -559.713012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482311 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -162.946 Base-Backbone interact. energy: 0.267 local terms energy: -147.486462 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -538.696311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349851 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -150.247 Base-Backbone interact. energy: 2.284 local terms energy: -138.052870 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -520.380539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795023 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.726 local terms energy: -143.369875 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -506.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434286 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.649 local terms energy: -140.056291 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -436.178433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.001518 (E_RNA) where: Base-Base interactions energy: -333.429 where: short stacking energy: -116.075 Base-Backbone interact. energy: 2.967 local terms energy: -109.540306 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -614.423721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471546 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.000 local terms energy: -166.087591 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.902844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144000 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.003 local terms energy: -161.954581 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -613.882515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.882515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194937 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.904545 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -596.223737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379607 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.001 local terms energy: -156.181498 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.310 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -563.472737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687040 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -159.696 Base-Backbone interact. energy: 0.949 local terms energy: -152.233270 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -548.331072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526227 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -148.133 Base-Backbone interact. energy: 0.581 local terms energy: -131.566816 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -542.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972576 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -155.365 Base-Backbone interact. energy: 2.687 local terms energy: -135.033884 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -39.306 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -529.128722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279159 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -145.383 Base-Backbone interact. energy: -1.358 local terms energy: -135.800837 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.150 (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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -498.538363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.451143 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -132.420 Base-Backbone interact. energy: 2.435 local terms energy: -128.443909 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -423.661563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.661563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.723844 (E_RNA) where: Base-Base interactions energy: -319.213 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.147 local terms energy: -107.363961 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -624.177324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.177324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657453 (E_RNA) where: Base-Base interactions energy: -456.952 where: short stacking energy: -180.696 Base-Backbone interact. energy: -0.124 local terms energy: -169.050991 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -610.464434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697047 (E_RNA) where: Base-Base interactions energy: -455.248 where: short stacking energy: -176.206 Base-Backbone interact. energy: -0.000 local terms energy: -155.448810 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -601.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299462 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.002 local terms energy: -162.828369 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.135 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -593.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090759 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.003 local terms energy: -164.800683 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -561.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418481 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -152.424 Base-Backbone interact. energy: -1.112 local terms energy: -139.340852 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -555.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960023 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -151.411 Base-Backbone interact. energy: -1.162 local terms energy: -142.161505 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.762 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -551.174304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491204 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -148.720 Base-Backbone interact. energy: 0.354 local terms energy: -143.521789 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -496.131501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.131501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.109074 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -140.608 Base-Backbone interact. energy: 3.429 local terms energy: -120.642255 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -522.047428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312352 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -133.280 Base-Backbone interact. energy: 1.109 local terms energy: -143.578953 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.885 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -425.275929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.275929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961703 (E_RNA) where: Base-Base interactions energy: -312.470 where: short stacking energy: -115.910 Base-Backbone interact. energy: 1.366 local terms energy: -119.831940 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -621.865090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.865090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.951297 (E_RNA) where: Base-Base interactions energy: -451.844 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.041 local terms energy: -170.066219 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -607.836132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982091 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.001 local terms energy: -167.208885 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -607.818713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.818713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924892 (E_RNA) where: Base-Base interactions energy: -449.713 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.210590 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -594.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589461 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.124 local terms energy: -155.833774 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.041 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -551.890005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368156 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -152.954 Base-Backbone interact. energy: 4.020 local terms energy: -140.750878 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -41.567 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -557.216099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717949 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -154.795 Base-Backbone interact. energy: 0.435 local terms energy: -140.234100 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -550.256044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.020028 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.748 local terms energy: -142.732123 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -502.135748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.135748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254798 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -143.664 Base-Backbone interact. energy: 0.036 local terms energy: -135.918498 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -500.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382027 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.762 local terms energy: -124.359417 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 2.792 (S_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: 96 Temperature: 1.350000 Total energy: -415.655489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.655489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.394550 (E_RNA) where: Base-Base interactions energy: -307.967 where: short stacking energy: -112.548 Base-Backbone interact. energy: -1.024 local terms energy: -117.674920 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -614.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085858 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.000 local terms energy: -165.175169 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -617.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563372 (E_RNA) where: Base-Base interactions energy: -455.017 where: short stacking energy: -180.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.545906 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -602.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267339 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.048 local terms energy: -162.476595 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.685427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876309 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.478656 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -52.630 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -541.999953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999089 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.411 local terms energy: -141.219486 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -552.493299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945355 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -159.719 Base-Backbone interact. energy: -1.016 local terms energy: -137.757099 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -550.174186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509365 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.318 local terms energy: -137.482303 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -510.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928798 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -139.118 Base-Backbone interact. energy: 5.557 local terms energy: -127.632460 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -509.894965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.949353 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -144.148 Base-Backbone interact. energy: 2.750 local terms energy: -132.645677 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -433.813505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.619295 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.238 local terms energy: -118.597517 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -632.121560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.121560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.248481 (E_RNA) where: Base-Base interactions energy: -457.629 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.004 local terms energy: -174.857515 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -612.624540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.624540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807325 (E_RNA) where: Base-Base interactions energy: -457.280 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.525968 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -606.376454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639907 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.575 local terms energy: -163.816746 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -592.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597642 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.991936 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -552.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045907 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.540 local terms energy: -139.075156 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -41.218 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -536.655951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054761 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.425 local terms energy: -133.148712 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -549.146577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430565 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -155.128 Base-Backbone interact. energy: 0.565 local terms energy: -142.642261 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.426 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: 98 Temperature: 1.250000 Total energy: -500.313851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.313851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086761 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.584 local terms energy: -121.607684 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.597540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966524 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.915 local terms energy: -129.821740 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 1.369 (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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -402.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.762317 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.377 local terms energy: -92.332078 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -617.056558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.056558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332201 (E_RNA) where: Base-Base interactions energy: -453.141 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.042 local terms energy: -164.149725 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.304 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -609.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315522 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.127 local terms energy: -163.454203 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.515 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -600.939171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170803 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.001 local terms energy: -157.899355 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.212 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -571.585919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984741 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.431 local terms energy: -152.562819 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -595.042516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249597 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.008 local terms energy: -152.998905 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -553.274459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836825 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.047 local terms energy: -135.362758 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -529.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469166 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.801 local terms energy: -129.311668 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -535.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.333375 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -147.301 Base-Backbone interact. energy: 2.909 local terms energy: -142.500120 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.594 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -495.543652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891550 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.100 local terms energy: -131.104074 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -399.946604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.946604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.644179 (E_RNA) where: Base-Base interactions energy: -312.045 where: short stacking energy: -119.034 Base-Backbone interact. energy: 5.686 local terms energy: -99.320636 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -612.655514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.894403 (E_RNA) where: Base-Base interactions energy: -447.801 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -165.168290 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.713896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148263 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.007 local terms energy: -164.320829 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -574.561330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296489 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -156.679 Base-Backbone interact. energy: 0.509 local terms energy: -155.115435 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -43.340 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -597.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130366 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.019 local terms energy: -160.238368 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -592.360052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421055 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.004 local terms energy: -148.504204 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -553.946896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017983 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -154.836 Base-Backbone interact. energy: 0.857 local terms energy: -145.361547 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -523.338896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.767641 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -141.809 Base-Backbone interact. energy: 0.097 local terms energy: -154.605483 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 3.429 (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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -538.446838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.191480 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -151.123 Base-Backbone interact. energy: 0.081 local terms energy: -140.291384 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -498.083408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.083408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863264 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.314 local terms energy: -118.702654 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -408.633194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.633194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.967170 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.252 local terms energy: -118.141084 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -623.235222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.235222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278426 (E_RNA) where: Base-Base interactions energy: -450.060 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.000 local terms energy: -173.528452 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.043 (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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -574.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690560 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.037 local terms energy: -149.352529 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -603.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982304 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -180.929 Base-Backbone interact. energy: -0.001 local terms energy: -151.168734 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.092 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -603.553405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682110 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.041 local terms energy: -160.030876 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.086 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -587.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925241 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.127 local terms energy: -159.238233 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -46.562 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -558.838390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343354 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.693 local terms energy: -142.390494 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -540.614774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.614774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035084 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -154.973 Base-Backbone interact. energy: 0.109 local terms energy: -131.803222 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -40.503 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -531.247846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.247846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.772199 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -151.092 Base-Backbone interact. energy: -1.169 local terms energy: -138.548828 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -490.709301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817652 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.011 local terms energy: -125.275386 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -403.270288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.270288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.550057 (E_RNA) where: Base-Base interactions energy: -305.120 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.146 local terms energy: -109.283470 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -617.715287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.715287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.976280 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.293 local terms energy: -163.890497 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.868 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -584.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126588 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.371 local terms energy: -159.167931 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174107 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.001 local terms energy: -159.423564 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.964 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -590.047343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324115 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.050458 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.163 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -583.522888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970884 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.000 local terms energy: -147.789047 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -554.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668297 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.033 local terms energy: -142.648769 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -547.735734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205391 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.600 local terms energy: -144.907589 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -527.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473683 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -150.723 Base-Backbone interact. energy: 0.526 local terms energy: -131.723634 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -499.376833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.328380 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -147.055 Base-Backbone interact. energy: 4.124 local terms energy: -123.264407 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.952 (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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -410.025613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.558206 (E_RNA) where: Base-Base interactions energy: -303.794 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.156 local terms energy: -115.029532 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -613.673525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.811447 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -156.953649 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -611.746419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898032 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.295 local terms energy: -164.247817 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -570.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.652779 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -158.776 Base-Backbone interact. energy: 1.637 local terms energy: -151.326548 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -39.287 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -603.023049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135666 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.156 local terms energy: -160.332543 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -584.634282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786331 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.139 local terms energy: -152.234901 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.260 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -548.990945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743776 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.059 local terms energy: -125.677091 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -538.659123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426353 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -143.855 Base-Backbone interact. energy: 0.158 local terms energy: -139.153314 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -515.023331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.023331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.958163 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -144.642 Base-Backbone interact. energy: 1.492 local terms energy: -131.357880 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -514.429209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.429209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955648 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.057 local terms energy: -126.238771 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 1.526 (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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -409.931162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.931162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.549262 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.285 local terms energy: -103.028509 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 7.618 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -613.692237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050535 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.001 local terms energy: -169.076068 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -608.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880286 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.000 local terms energy: -169.062283 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -598.787341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882413 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.157 local terms energy: -162.601019 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -572.235190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394267 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.343 local terms energy: -144.250946 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.058 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: 104 Temperature: 1.100000 Total energy: -555.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985504 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.053 local terms energy: -144.199801 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -583.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646596 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -165.613 Base-Backbone interact. energy: 0.133 local terms energy: -151.054129 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -525.536217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841413 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -144.883 Base-Backbone interact. energy: 6.917 local terms energy: -129.620025 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -538.911971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.705109 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -136.143 Base-Backbone interact. energy: 2.958 local terms energy: -144.134254 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -510.087092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438012 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -141.056 Base-Backbone interact. energy: 0.745 local terms energy: -132.969802 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -40.626 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -397.673600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.509400 (E_RNA) where: Base-Base interactions energy: -308.586 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.199 local terms energy: -99.360062 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -620.321524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.321524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.421511 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.000 local terms energy: -165.913312 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -602.852335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044571 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.002 local terms energy: -166.250378 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.646 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -604.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333951 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.001 local terms energy: -150.161083 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.609 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -569.069754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851041 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -152.808 Base-Backbone interact. energy: 3.406 local terms energy: -154.621587 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.781 (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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -555.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887357 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -152.125 Base-Backbone interact. energy: -2.099 local terms energy: -140.943616 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -583.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489528 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.004 local terms energy: -154.548613 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -548.073852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710992 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -155.215 Base-Backbone interact. energy: 3.243 local terms energy: -148.274073 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -521.887341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639303 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.292 local terms energy: -116.901768 where: bonds (distance) C4'-P energy: -4.623 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -525.147913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.147913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.804047 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -139.930 Base-Backbone interact. energy: -2.120 local terms energy: -132.534106 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.996 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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -399.908451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.570992 (E_RNA) where: Base-Base interactions energy: -302.405 where: short stacking energy: -101.462 Base-Backbone interact. energy: 2.207 local terms energy: -108.042311 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -625.797019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125661 (E_RNA) where: Base-Base interactions energy: -451.085 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.130 local terms energy: -174.910362 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -609.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266675 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.000 local terms energy: -163.471052 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -597.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242070 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.610070 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -570.397039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855006 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.023 local terms energy: -147.350800 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.904957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672614 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.008 local terms energy: -153.772619 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -542.153188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920799 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -151.068 Base-Backbone interact. energy: 1.130 local terms energy: -143.972050 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -551.734277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282548 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -156.712 Base-Backbone interact. energy: 0.505 local terms energy: -141.798799 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -535.283997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.283997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641179 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -156.404 Base-Backbone interact. energy: 0.525 local terms energy: -138.692942 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -516.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.946416 (E_RNA) where: Base-Base interactions energy: -382.886 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.161 local terms energy: -138.899405 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 5.635 (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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -380.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.308151 (E_RNA) where: Base-Base interactions energy: -278.341 where: short stacking energy: -112.903 Base-Backbone interact. energy: 3.298 local terms energy: -111.265505 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 5.979 (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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -614.509105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.509105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.608201 (E_RNA) where: Base-Base interactions energy: -454.265 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.003 local terms energy: -160.339757 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -50.565 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -615.794858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.794858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849190 (E_RNA) where: Base-Base interactions energy: -450.240 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.003 local terms energy: -165.606640 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.012 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -596.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172083 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.017 local terms energy: -155.402206 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -600.190974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515052 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -169.826 Base-Backbone interact. energy: 0.206 local terms energy: -166.610784 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.929 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -570.133797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557884 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.321 local terms energy: -144.944487 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -549.962249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473954 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -154.094 Base-Backbone interact. energy: -1.324 local terms energy: -139.048789 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -555.345781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215150 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.386 local terms energy: -141.835550 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -516.180807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.263550 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -141.974 Base-Backbone interact. energy: -1.228 local terms energy: -130.735233 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -40.848 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -524.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431365 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.791 local terms energy: -130.258135 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.060 (S_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: 107 Temperature: 1.350000 Total energy: -389.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.295438 (E_RNA) where: Base-Base interactions energy: -280.125 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.778 local terms energy: -117.487308 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -613.817150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.949297 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.004 local terms energy: -169.985136 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.390 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: 108 Temperature: 0.950000 Total energy: -614.699998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.862099 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.001 local terms energy: -166.174294 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -606.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060354 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.197 local terms energy: -164.458978 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.317 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: 108 Temperature: 1.050000 Total energy: -591.995101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359296 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.001 local terms energy: -153.041888 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -550.704433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108152 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.962 local terms energy: -144.282263 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -560.106779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505470 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.608 local terms energy: -150.234952 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -527.235570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.950047 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -147.820 Base-Backbone interact. energy: -1.124 local terms energy: -126.375754 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -529.174169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411568 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -149.072 Base-Backbone interact. energy: 0.473 local terms energy: -124.873124 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.475 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -511.736378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076201 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -141.595 Base-Backbone interact. energy: 4.189 local terms energy: -132.296346 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.819 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -393.967220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.967220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.176644 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -102.237 Base-Backbone interact. energy: 0.928 local terms energy: -102.661169 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 6.209 (S_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: 109 Temperature: 0.900000 Total energy: -609.650289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.288370 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.001 local terms energy: -163.641478 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.684 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -613.179945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.179945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.439281 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.122 local terms energy: -169.987097 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -601.371346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645642 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -157.634048 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.925 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: 109 Temperature: 1.050000 Total energy: -586.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380850 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.744 local terms energy: -153.257638 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -564.738080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337518 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.779 local terms energy: -145.767512 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -41.266 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -534.666604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286262 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.288 local terms energy: -144.158605 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 3.620 (S_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: 109 Temperature: 1.200000 Total energy: -551.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981761 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.770 local terms energy: -143.016749 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -516.916851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.916851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462617 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -138.326 Base-Backbone interact. energy: -1.652 local terms energy: -138.771138 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -524.283265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.283265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.809134 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -155.468 Base-Backbone interact. energy: -1.550 local terms energy: -126.788473 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 1.526 (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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -379.914149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.020710 (E_RNA) where: Base-Base interactions energy: -275.757 where: short stacking energy: -103.071 Base-Backbone interact. energy: 0.683 local terms energy: -110.946203 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -613.520831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.546496 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.751462 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -47.533 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.331971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.331971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776651 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.251115 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -601.090311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433906 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.165 local terms energy: -157.768786 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -593.153127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713193 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.242 local terms energy: -158.007772 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -565.419254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.881152 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.563 local terms energy: -152.217623 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -42.061 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -540.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176742 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -143.032 Base-Backbone interact. energy: 1.390 local terms energy: -146.286868 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -553.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.296192 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.162 local terms energy: -154.883297 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -532.397985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958021 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -153.512 Base-Backbone interact. energy: 0.415 local terms energy: -131.913090 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -532.184450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709381 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.026 local terms energy: -130.461012 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -42.142 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -379.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196924 (E_RNA) where: Base-Base interactions energy: -272.819 where: short stacking energy: -98.754 Base-Backbone interact. energy: -1.046 local terms energy: -118.335465 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.106597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.106597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.187980 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.002 local terms energy: -164.602717 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -612.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.083677 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.239 local terms energy: -168.009642 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -602.768010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002857 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.002 local terms energy: -160.635757 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.939043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415888 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.003 local terms energy: -151.932492 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -551.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872184 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -157.915 Base-Backbone interact. energy: 0.576 local terms energy: -140.386343 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -577.929350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705807 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.028 local terms energy: -145.283115 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -510.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.379314 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -150.369 Base-Backbone interact. energy: 1.117 local terms energy: -131.289901 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.430 (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: 111 Temperature: 1.250000 Total energy: -542.555488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394483 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.851 local terms energy: -132.258740 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -512.032382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.032382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573746 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.958 local terms energy: -130.587474 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -409.505209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.505209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.287883 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.537 local terms energy: -97.001541 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.358312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.358312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.492477 (E_RNA) where: Base-Base interactions energy: -452.503 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.988348 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -610.496896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.666319 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.006 local terms energy: -165.568182 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -52.836 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -591.881240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083747 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.001 local terms energy: -149.482128 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.592 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -583.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650500 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.589 local terms energy: -144.881230 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -554.104520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741328 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.386 local terms energy: -144.174055 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -586.764105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343810 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.210 local terms energy: -165.498883 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -543.782611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555504 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -149.100 Base-Backbone interact. energy: 0.130 local terms energy: -134.764218 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -516.862892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.862892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528679 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.837 local terms energy: -127.985274 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -515.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534781 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -139.779 Base-Backbone interact. energy: -0.431 local terms energy: -125.167351 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -40.292 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -389.370264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.370264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.934441 (E_RNA) where: Base-Base interactions energy: -294.949 where: short stacking energy: -100.174 Base-Backbone interact. energy: 11.810 local terms energy: -114.795164 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632895 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.814 local terms energy: -158.105243 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -603.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237243 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.000 local terms energy: -164.081506 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.901 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -602.230839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390571 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.000 local terms energy: -155.921845 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.967653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307300 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.001 local terms energy: -154.802724 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -558.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931236 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -159.967 Base-Backbone interact. energy: 0.244 local terms energy: -139.502044 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -44.264 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -580.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941797 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -174.320 Base-Backbone interact. energy: -0.367 local terms energy: -139.632779 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -538.170506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913993 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.926 local terms energy: -133.823458 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -538.148178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.297241 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -140.533 Base-Backbone interact. energy: 2.009 local terms energy: -143.422919 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -43.341 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -523.462481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428116 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -145.181 Base-Backbone interact. energy: 0.762 local terms energy: -128.334463 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -401.022757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.001927 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -113.962 Base-Backbone interact. energy: 0.041 local terms energy: -115.642684 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -620.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.084971 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -177.572 Base-Backbone interact. energy: -0.333 local terms energy: -162.087641 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.845064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238223 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.003 local terms energy: -165.519249 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.261 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.059193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476681 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.947840 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.019 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.672549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801310 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.001 local terms energy: -150.825112 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.186 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: 114 Temperature: 1.100000 Total energy: -591.852763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365152 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.038 local terms energy: -155.606236 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -556.659809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114368 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.725 local terms energy: -144.005088 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -546.808247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246498 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -153.566 Base-Backbone interact. energy: 2.307 local terms energy: -144.960033 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -540.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866126 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -155.566 Base-Backbone interact. energy: 3.341 local terms energy: -136.590176 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -39.692 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -505.189067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.774427 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.321 local terms energy: -133.812658 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -375.511688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748852 (E_RNA) where: Base-Base interactions energy: -283.135 where: short stacking energy: -105.956 Base-Backbone interact. energy: 0.132 local terms energy: -103.388698 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -614.290855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.290855 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.123 local terms energy: -165.555238 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -611.323069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397899 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.484429 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.986 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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548709 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.686840 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -46.243 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: 115 Temperature: 1.050000 Total energy: -584.138060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433514 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.033 local terms energy: -154.862901 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738857 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.231 local terms energy: -151.220381 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.184 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: 115 Temperature: 1.150000 Total energy: -546.606952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956363 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -155.023 Base-Backbone interact. energy: 3.745 local terms energy: -129.272470 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.128 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: 115 Temperature: 1.200000 Total energy: -549.745424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642901 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.770 local terms energy: -132.533307 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.092 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: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -502.233689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.831088 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -139.813 Base-Backbone interact. energy: 1.308 local terms energy: -133.164484 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -512.388679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778531 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -143.832 Base-Backbone interact. energy: 0.542 local terms energy: -138.336152 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -40.786 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -381.338336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.338336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967237 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -109.137 Base-Backbone interact. energy: 0.270 local terms energy: -109.199900 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -26.139 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -617.892732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.892732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.413581 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.001 local terms energy: -168.647005 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.210 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -608.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.344442 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.002 local terms energy: -160.072594 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039417 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.000 local terms energy: -155.879834 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -587.846644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270524 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.257 local terms energy: -153.666146 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -588.549032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348150 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.042 local terms energy: -161.188410 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -546.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515235 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -147.239 Base-Backbone interact. energy: 2.310 local terms energy: -144.674845 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.295664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.800713 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.743 local terms energy: -134.656637 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 1.505 (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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -534.987989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457824 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.217 local terms energy: -129.576540 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -534.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.166743 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -153.514 Base-Backbone interact. energy: 1.117 local terms energy: -136.773394 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -413.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.312195 (E_RNA) where: Base-Base interactions energy: -309.508 where: short stacking energy: -100.029 Base-Backbone interact. energy: 2.844 local terms energy: -110.648325 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -622.845318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.845318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.996482 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.000 local terms energy: -168.128815 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.625 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.885810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385610 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.000 local terms energy: -165.827681 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -596.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.051973 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.001 local terms energy: -156.934763 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943186 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.623 local terms energy: -156.042701 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -586.780864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245004 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.004 local terms energy: -155.629569 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -534.306421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096073 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.060 local terms energy: -129.943540 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.092 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -533.603799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.603799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402675 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -151.196 Base-Backbone interact. energy: 6.327 local terms energy: -136.969193 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -539.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144338 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.644 local terms energy: -134.281598 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 1.085 (S_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: 117 Temperature: 1.300000 Total energy: -531.651079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442691 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -149.011 Base-Backbone interact. energy: 0.696 local terms energy: -142.450427 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -39.761 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -346.096883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.096883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848362 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.797 local terms energy: -96.290223 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 10.751 (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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -616.408937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.903351 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.002 local terms energy: -170.376862 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -612.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624408 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.042 local terms energy: -163.348710 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.568 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -602.540660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540598 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.321 local terms energy: -161.553067 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -594.135159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432896 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.180198 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -546.472717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.472717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156870 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.138 local terms energy: -138.015500 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -39.132 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -572.310464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.310464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419579 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.993 local terms energy: -149.849470 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.577734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185360 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -148.953 Base-Backbone interact. energy: -1.419 local terms energy: -132.332958 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -527.563236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.563236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597117 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -147.569 Base-Backbone interact. energy: 2.477 local terms energy: -140.861325 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -531.781276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651871 (E_RNA) where: Base-Base interactions energy: -386.773 where: short stacking energy: -149.709 Base-Backbone interact. energy: 3.279 local terms energy: -149.157794 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.555 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -340.733395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.733395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515253 (E_RNA) where: Base-Base interactions energy: -252.905 where: short stacking energy: -89.422 Base-Backbone interact. energy: 0.513 local terms energy: -101.123360 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -613.993271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060200 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.197 local terms energy: -158.581169 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -612.865903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.865903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988803 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.587 local terms energy: -169.346016 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -606.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521551 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.002 local terms energy: -164.079510 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -603.706281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755083 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -162.723917 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -551.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389207 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.487 local terms energy: -145.988359 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -579.728535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433515 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.010 local terms energy: -157.697538 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.744 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -539.162404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905791 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -145.622 Base-Backbone interact. energy: -1.511 local terms energy: -143.623220 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -513.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625680 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.657 local terms energy: -134.673789 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.361 (S_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: 119 Temperature: 1.300000 Total energy: -527.889744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.889744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338333 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.235 local terms energy: -141.663168 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.907 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -364.714543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.873490 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -95.644 Base-Backbone interact. energy: 5.234 local terms energy: -119.371230 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -617.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.183052 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.001 local terms energy: -170.212468 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -618.773620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.773620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.853403 (E_RNA) where: Base-Base interactions energy: -448.537 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.240 local terms energy: -170.076570 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -50.908 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -607.306131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481620 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.003 local terms energy: -161.074720 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.848 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: 120 Temperature: 1.050000 Total energy: -600.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682242 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.074 local terms energy: -160.081202 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.399 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: 120 Temperature: 1.100000 Total energy: -589.282476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624955 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -168.283 Base-Backbone interact. energy: 1.700 local terms energy: -155.056222 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -51.439 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -546.752168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906933 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -158.025 Base-Backbone interact. energy: 0.248 local terms energy: -132.787140 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -43.469 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -539.086146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601982 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -148.591 Base-Backbone interact. energy: 2.307 local terms energy: -137.455230 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -518.459427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565160 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.198 local terms energy: -127.834540 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -506.216634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.078355 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -147.256 Base-Backbone interact. energy: 1.412 local terms energy: -123.899891 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -361.867368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.867368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536088 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -109.017 Base-Backbone interact. energy: 4.255 local terms energy: -109.560713 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 9.669 (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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.145658 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.042 local terms energy: -166.333898 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.561361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688213 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.001 local terms energy: -162.519862 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -602.039265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332497 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -167.497289 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.803310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157255 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.002 local terms energy: -153.405339 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -592.756489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132208 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.006 local terms energy: -156.338498 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.452 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -537.992379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883792 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -154.401 Base-Backbone interact. energy: 0.764 local terms energy: -133.273577 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -540.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891557 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -146.917 Base-Backbone interact. energy: 0.448 local terms energy: -140.247271 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.635 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -526.472050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883828 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -143.931 Base-Backbone interact. energy: 3.389 local terms energy: -135.418743 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -483.772082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.768440 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.218 local terms energy: -130.290833 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 7.996 (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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -382.415929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.415929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285997 (E_RNA) where: Base-Base interactions energy: -285.154 where: short stacking energy: -100.678 Base-Backbone interact. energy: 1.410 local terms energy: -102.542064 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 3.870 (S_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: 122 Temperature: 0.900000 Total energy: -615.581002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.581002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.656474 (E_RNA) where: Base-Base interactions energy: -455.238 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.004 local terms energy: -160.414402 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.959 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -611.097679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278936 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.239 local terms energy: -163.587572 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -52.946 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.166894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364994 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -167.319 Base-Backbone interact. energy: 0.005 local terms energy: -150.991417 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -48.362 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -599.734534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964156 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.122 local terms energy: -160.667298 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -580.571348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924477 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.002 local terms energy: -158.140179 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -538.055891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579224 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -148.028 Base-Backbone interact. energy: 1.338 local terms energy: -137.076652 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.523 (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: 122 Temperature: 1.200000 Total energy: -550.757591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239420 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -151.960 Base-Backbone interact. energy: 1.796 local terms energy: -141.637891 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -529.680282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654040 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -143.695 Base-Backbone interact. energy: 3.626 local terms energy: -131.777514 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -506.562281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.562281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.207009 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -132.677 Base-Backbone interact. energy: 0.185 local terms energy: -141.763646 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.325 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -374.846032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622392 (E_RNA) where: Base-Base interactions energy: -283.485 where: short stacking energy: -102.016 Base-Backbone interact. energy: 4.651 local terms energy: -106.789243 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.799797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.063273 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.156 local terms energy: -163.773180 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.361 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -613.427417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.427417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562632 (E_RNA) where: Base-Base interactions energy: -451.173 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.281 local terms energy: -162.108869 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.087388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276841 (E_RNA) where: Base-Base interactions energy: -444.352 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.041 local terms energy: -155.883219 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.940 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -595.386336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665790 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.063 local terms energy: -152.263906 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -592.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189727 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -152.586811 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -549.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267274 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.407 local terms energy: -137.353482 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -537.597545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.597545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076031 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.353 local terms energy: -136.916589 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -533.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872604 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -154.643 Base-Backbone interact. energy: 2.631 local terms energy: -127.125226 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -542.078193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.078193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739197 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.556 local terms energy: -137.436623 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -40.884 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -378.642355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.515292 (E_RNA) where: Base-Base interactions energy: -266.773 where: short stacking energy: -96.931 Base-Backbone interact. energy: -1.295 local terms energy: -119.447525 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -616.047422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.047422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310898 (E_RNA) where: Base-Base interactions energy: -452.021 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.290 local terms energy: -164.000460 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.324 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -609.288185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837265 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.000 local terms energy: -161.850480 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.695 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -602.147686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.147686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320520 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.044 local terms energy: -162.550667 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.918 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -602.299398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661120 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.002 local terms energy: -157.722425 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.731 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -561.914020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375714 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -161.105 Base-Backbone interact. energy: 2.998 local terms energy: -143.093253 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -42.512 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -590.564710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859094 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.510157 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.995242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540407 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.897 local terms energy: -134.223954 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -39.596 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -517.244137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.897360 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -141.729 Base-Backbone interact. energy: 0.984 local terms energy: -125.009723 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -517.749366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976289 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.012 local terms energy: -138.301349 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.227 (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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -351.369540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.369540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.937140 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -103.747 Base-Backbone interact. energy: 7.432 local terms energy: -107.942696 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 13.568 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -618.528858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.528858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922262 (E_RNA) where: Base-Base interactions energy: -451.878 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.123 local terms energy: -166.920408 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.532 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683244 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.589 local terms energy: -160.422237 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.564 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: 125 Temperature: 1.000000 Total energy: -599.577427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876690 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.291 local terms energy: -146.626504 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -568.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057168 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.448 local terms energy: -148.199585 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -37.545 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -592.690606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881488 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.001 local terms energy: -152.838867 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -557.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618530 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.575 local terms energy: -152.109179 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -567.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560680 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.006 local terms energy: -145.580897 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -525.757228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426455 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.244 local terms energy: -125.114623 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -513.499127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116867 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -136.013 Base-Backbone interact. energy: 0.262 local terms energy: -138.932227 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -39.647 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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -347.619349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.619349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354583 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.543 local terms energy: -111.831065 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.918795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263236 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.010 local terms energy: -162.451124 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.669 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -611.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742753 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.002 local terms energy: -164.296637 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -599.945329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217317 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.002 local terms energy: -155.125072 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.188 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -567.016021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445352 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -162.082 Base-Backbone interact. energy: 1.059 local terms energy: -138.999545 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -41.079 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -582.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494539 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -153.167424 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -539.211728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365988 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -151.642 Base-Backbone interact. energy: 1.148 local terms energy: -138.127562 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -576.503280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636045 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -144.337479 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -512.997892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.997892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.151511 (E_RNA) where: Base-Base interactions energy: -386.680 where: short stacking energy: -144.230 Base-Backbone interact. energy: 1.295 local terms energy: -129.767090 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -35.546 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -507.098046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.846468 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -142.195 Base-Backbone interact. energy: 4.830 local terms energy: -117.792156 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -380.208335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.813011 (E_RNA) where: Base-Base interactions energy: -301.871 where: short stacking energy: -107.100 Base-Backbone interact. energy: 2.638 local terms energy: -89.580734 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -612.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430102 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.000 local terms energy: -170.698812 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.048631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406727 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.002 local terms energy: -160.013320 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -598.613251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887021 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.002 local terms energy: -156.076380 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.220 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: 127 Temperature: 1.050000 Total energy: -586.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514296 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.011 local terms energy: -156.907733 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.730 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -564.165556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421464 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.428 local terms energy: -139.732702 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -41.423 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -576.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484379 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.016 local terms energy: -154.941531 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.430 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: 127 Temperature: 1.200000 Total energy: -536.733252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864593 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.265 local terms energy: -149.562072 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -524.519419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519666 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -145.853 Base-Backbone interact. energy: 0.504 local terms energy: -128.501855 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -515.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883079 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.423 local terms energy: -134.545013 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 2.985 (S_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: 127 Temperature: 1.350000 Total energy: -399.361021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.527877 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.118 local terms energy: -107.459062 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.852595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.852595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.141944 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.003 local terms energy: -170.054418 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.291 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458092 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.001 local terms energy: -163.039076 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.874550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889919 (E_RNA) where: Base-Base interactions energy: -449.924 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.005 local terms energy: -146.960922 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -598.410153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681236 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.048 local terms energy: -156.946370 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.367 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -587.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755388 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.005 local terms energy: -147.075751 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -50.599 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -549.285489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880011 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -147.362 Base-Backbone interact. energy: 2.410 local terms energy: -143.087646 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -537.662245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586168 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -147.021 Base-Backbone interact. energy: 1.171 local terms energy: -144.396230 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -524.134394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.134394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.232460 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.230 local terms energy: -130.813252 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -511.257694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.127511 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -143.575 Base-Backbone interact. energy: 0.229 local terms energy: -122.456540 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -395.370556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179262 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -104.560 Base-Backbone interact. energy: 4.750 local terms energy: -123.875693 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -616.451020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.451020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532790 (E_RNA) where: Base-Base interactions energy: -452.894 where: short stacking energy: -180.525 Base-Backbone interact. energy: -0.003 local terms energy: -163.635977 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.811045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091604 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.045 local terms energy: -161.875494 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.051747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375422 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.330 local terms energy: -153.158138 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.293294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354460 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.620 local terms energy: -157.185644 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -584.289090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580416 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.001 local terms energy: -146.611657 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.485 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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -547.191303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805536 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -152.465 Base-Backbone interact. energy: 1.082 local terms energy: -138.949937 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.331 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -539.929350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705505 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -154.995 Base-Backbone interact. energy: 1.374 local terms energy: -132.102116 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -43.359 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -513.760911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.509605 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -138.061 Base-Backbone interact. energy: 0.696 local terms energy: -133.406642 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.577 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -520.744358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887113 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.360 local terms energy: -134.764724 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -394.436265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.436265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.548007 (E_RNA) where: Base-Base interactions energy: -292.306 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.607 local terms energy: -111.483528 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 9.112 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -622.482646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.482646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.542536 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.042 local terms energy: -175.653198 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.075 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.898523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102184 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.010 local terms energy: -163.364241 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.892 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: 130 Temperature: 1.000000 Total energy: -606.590179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944610 (E_RNA) where: Base-Base interactions energy: -446.198 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.000 local terms energy: -160.746372 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -596.802104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982470 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -175.556 Base-Backbone interact. energy: -0.122 local terms energy: -150.953656 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.497 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -595.132575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365793 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -163.554905 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -544.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061567 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -154.821 Base-Backbone interact. energy: 2.907 local terms energy: -138.458043 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -42.056 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296249 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -145.547 Base-Backbone interact. energy: 1.330 local terms energy: -127.688068 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -535.783610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443924 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.989 local terms energy: -143.022959 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -513.055950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.927085 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -143.868 Base-Backbone interact. energy: 1.850 local terms energy: -122.048858 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -379.977298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377009 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.412 local terms energy: -92.432246 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363009 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.157 local terms energy: -162.221948 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -599.542946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927972 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.289 local terms energy: -160.961790 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.126546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367022 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.577 local terms energy: -167.494710 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.730 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: 131 Temperature: 1.050000 Total energy: -592.600100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779825 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.037037 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.498 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: 131 Temperature: 1.100000 Total energy: -585.791885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383382 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -157.840993 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -530.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403262 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.548 local terms energy: -133.455284 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 4.893 (S_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: 131 Temperature: 1.200000 Total energy: -538.279272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.279272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.694536 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -149.002 Base-Backbone interact. energy: 0.831 local terms energy: -134.309674 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -40.099 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: 131 Temperature: 1.250000 Total energy: -526.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382224 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -143.968 Base-Backbone interact. energy: 0.584 local terms energy: -135.888527 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -517.531595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040758 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -146.683 Base-Backbone interact. energy: -1.272 local terms energy: -125.510009 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -39.110 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -372.232746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.232746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216683 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -105.480 Base-Backbone interact. energy: 2.379 local terms energy: -106.295618 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472411 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.000 local terms energy: -161.922590 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -613.429188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731912 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.642861 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -599.030212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728708 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.041 local terms energy: -163.046091 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -51.247 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.667051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217877 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.282007 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.952 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -587.344213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627444 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.124 local terms energy: -147.701718 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -538.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798147 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -149.045 Base-Backbone interact. energy: 0.841 local terms energy: -139.975173 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.992 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -548.888148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365774 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.523 local terms energy: -152.299381 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -527.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094518 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.207 local terms energy: -134.359642 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -530.638065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290170 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -149.771 Base-Backbone interact. energy: -1.338 local terms energy: -136.344175 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -375.147757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.147757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846519 (E_RNA) where: Base-Base interactions energy: -290.969 where: short stacking energy: -105.779 Base-Backbone interact. energy: 4.677 local terms energy: -103.555226 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 14.699 (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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.205659 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.164 local terms energy: -169.191997 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.788753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.788753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.031013 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.042 local terms energy: -161.965998 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -613.097314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191880 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -168.327330 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -599.770187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895129 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.002 local terms energy: -161.934703 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.372 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -592.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148475 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.001 local terms energy: -156.952602 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -541.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370243 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -147.007 Base-Backbone interact. energy: 4.139 local terms energy: -152.259246 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.995265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.995265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463592 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -132.227 Base-Backbone interact. energy: 2.733 local terms energy: -133.665529 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -43.535 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -538.648206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.648206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036955 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -151.807 Base-Backbone interact. energy: 4.522 local terms energy: -131.835089 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -532.531027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058481 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -149.776 Base-Backbone interact. energy: 0.326 local terms energy: -131.695178 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -406.589135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.589135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.914551 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -106.272 Base-Backbone interact. energy: 2.196 local terms energy: -98.529321 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -617.994367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.994367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.207537 (E_RNA) where: Base-Base interactions energy: -454.338 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.124 local terms energy: -163.747247 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.745535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074973 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.001 local terms energy: -158.528877 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -611.638563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829654 (E_RNA) where: Base-Base interactions energy: -455.450 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.001 local terms energy: -156.378836 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.010 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -608.253663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.253663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356474 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.003 local terms energy: -166.003489 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -589.635597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743472 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.280 local terms energy: -155.041810 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -540.378428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108672 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -157.525 Base-Backbone interact. energy: 2.080 local terms energy: -147.684593 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -546.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557622 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.317 local terms energy: -145.013700 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.192 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -529.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728030 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -146.221 Base-Backbone interact. energy: 1.886 local terms energy: -128.503283 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -523.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672431 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.775 local terms energy: -133.259808 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.213 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -429.593061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.813057 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.569 local terms energy: -93.522725 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -617.322193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.322193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.696770 (E_RNA) where: Base-Base interactions energy: -449.844 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.001 local terms energy: -167.852556 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -609.020363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632949 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -166.313592 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.151 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -626.934974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.934974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.303473 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.609 local terms energy: -178.092637 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -51.247 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -601.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668085 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.043 local terms energy: -157.623568 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -595.846312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194910 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.250 local terms energy: -166.061879 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -52.169 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -544.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957549 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -154.838 Base-Backbone interact. energy: 3.015 local terms energy: -138.611691 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -524.749344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223618 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -147.189 Base-Backbone interact. energy: 3.940 local terms energy: -144.215933 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -534.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.340304 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.355 local terms energy: -129.506816 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -536.025613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.025613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891945 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.303 local terms energy: -141.472376 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -410.627084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.701386 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.306 local terms energy: -96.294069 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 6.074 (S_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: 136 Temperature: 0.900000 Total energy: -620.689472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.689472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.959502 (E_RNA) where: Base-Base interactions energy: -453.033 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.122 local terms energy: -167.804997 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.741 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -606.785791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133721 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.074 local terms energy: -156.788858 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -609.318665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.318665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692309 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.002 local terms energy: -164.529013 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.824 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -597.400522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661061 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.000 local terms energy: -163.497882 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.624 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.865327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159783 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.596 local terms energy: -146.011466 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -42.436 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -585.378019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590844 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.211 local terms energy: -151.276118 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -533.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.726024 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.949 local terms energy: -147.470575 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -525.375368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090430 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.065 local terms energy: -126.098945 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -523.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175876 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.860 local terms energy: -140.972685 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -39.194 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -420.391034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.391034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.194911 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.015 local terms energy: -101.939972 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -615.047563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.182186 (E_RNA) where: Base-Base interactions energy: -447.091 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.089884 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.036507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179530 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.021914 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -608.423971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.494765 (E_RNA) where: Base-Base interactions energy: -453.872 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.001 local terms energy: -154.622132 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -595.233617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338979 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.002 local terms energy: -152.815255 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.154 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -562.199296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711580 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -157.674 Base-Backbone interact. energy: 0.300 local terms energy: -140.210436 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -597.998839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472878 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.164 local terms energy: -161.317241 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -529.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700239 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -143.446 Base-Backbone interact. energy: 3.846 local terms energy: -136.601662 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -509.489591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604997 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.152 local terms energy: -124.668187 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -514.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886513 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -143.715 Base-Backbone interact. energy: 1.486 local terms energy: -122.994899 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -423.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.665691 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.118 local terms energy: -111.162533 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -618.384550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.384550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.496618 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.000 local terms energy: -173.539464 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.384220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880879 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.486 local terms energy: -161.155182 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -607.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574875 (E_RNA) where: Base-Base interactions energy: -449.321 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.077 local terms energy: -158.176597 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.287 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.015613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345119 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.005 local terms energy: -155.078591 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.677 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -589.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689490 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.556781 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -550.029173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404224 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -154.997 Base-Backbone interact. energy: 0.503 local terms energy: -128.887122 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.044 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -548.718153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.718153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851030 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -158.061 Base-Backbone interact. energy: 0.831 local terms energy: -140.378349 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -513.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670439 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -140.454 Base-Backbone interact. energy: -1.788 local terms energy: -125.589392 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.506 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -514.838552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231643 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -140.104 Base-Backbone interact. energy: 2.291 local terms energy: -129.617012 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -426.881241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.881241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.461918 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -118.896 Base-Backbone interact. energy: 0.417 local terms energy: -118.267256 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 8.581 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -619.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.478099 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -176.326 Base-Backbone interact. energy: -0.000 local terms energy: -170.267539 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.649768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735103 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.003 local terms energy: -161.914463 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -609.767992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.767992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791200 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.279 local terms energy: -158.663666 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878081 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.000 local terms energy: -161.187965 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.411 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -598.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284695 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.000 local terms energy: -162.668316 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -540.154725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840242 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.001 local terms energy: -138.587207 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -41.958 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.519449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688015 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.589 local terms energy: -132.515286 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -524.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360505 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -144.056 Base-Backbone interact. energy: 1.279 local terms energy: -136.806790 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -506.153034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689009 (E_RNA) where: Base-Base interactions energy: -371.312 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.241 local terms energy: -137.617923 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -444.690672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.690672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.532349 (E_RNA) where: Base-Base interactions energy: -334.212 where: short stacking energy: -116.563 Base-Backbone interact. energy: 3.735 local terms energy: -119.055321 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -619.579677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.579677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.685111 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.001 local terms energy: -168.281493 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -610.823546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.307894 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -170.004723 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.402 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -608.427841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653856 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -169.077475 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.553 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -600.162609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181223 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.004 local terms energy: -161.380356 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -590.251864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371778 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.124 local terms energy: -155.945850 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -536.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842439 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -148.629 Base-Backbone interact. energy: 2.288 local terms energy: -144.773980 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.291 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -534.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919786 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.956 local terms energy: -140.506023 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -537.054197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313024 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.704 local terms energy: -134.440927 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.259 (S_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: 140 Temperature: 1.300000 Total energy: -514.566287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192799 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -150.444 Base-Backbone interact. energy: 2.979 local terms energy: -119.362316 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.684 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -459.906925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.906925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.021878 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -118.967 Base-Backbone interact. energy: 0.867 local terms energy: -126.741974 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634472 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.004 local terms energy: -163.105171 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.729049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087081 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.292 local terms energy: -159.110790 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -601.223868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573425 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.000 local terms energy: -160.882097 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.350 (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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -600.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330908 (E_RNA) where: Base-Base interactions energy: -449.456 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.000 local terms energy: -150.874482 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -597.859008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109242 (E_RNA) where: Base-Base interactions energy: -448.945 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.156 local terms energy: -149.008520 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399100 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.660 local terms energy: -129.897991 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -541.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.194119 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -147.978 Base-Backbone interact. energy: 0.036 local terms energy: -141.526215 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -518.919825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.919825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.676505 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.876 local terms energy: -118.141450 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -37.965 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -542.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773104 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.495 local terms energy: -132.519761 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -476.223643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170465 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -134.967 Base-Backbone interact. energy: 1.648 local terms energy: -121.748447 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -624.011583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.011583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.125011 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.003 local terms energy: -171.495693 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651827 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.165 local terms energy: -167.654759 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -611.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377228 (E_RNA) where: Base-Base interactions energy: -453.039 where: short stacking energy: -177.948 Base-Backbone interact. energy: -0.000 local terms energy: -158.337739 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.522625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979031 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.009 local terms energy: -156.319942 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.980 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -590.922846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213292 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.221 local terms energy: -146.622340 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.891 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -531.375396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658793 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.030 local terms energy: -123.857262 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.387 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -525.342216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272411 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -150.859 Base-Backbone interact. energy: 1.882 local terms energy: -125.471347 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -521.115117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.987499 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -147.054 Base-Backbone interact. energy: -1.128 local terms energy: -122.425571 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -529.255930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847613 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -145.653 Base-Backbone interact. energy: 0.878 local terms energy: -132.374948 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -493.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700726 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -136.203 Base-Backbone interact. energy: 3.898 local terms energy: -124.917267 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -614.897444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407460 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.010 local terms energy: -166.167738 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -604.780208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543888 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.002 local terms energy: -156.809557 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.896 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -602.390974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694183 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.000 local terms energy: -161.051857 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -579.451197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597629 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -169.701 Base-Backbone interact. energy: 1.187 local terms energy: -146.751265 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -50.363 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: 143 Temperature: 1.100000 Total energy: -583.113050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388282 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -147.636590 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -542.745179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489244 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -149.688 Base-Backbone interact. energy: 0.195 local terms energy: -143.470462 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -531.425290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243840 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.526 local terms energy: -143.956043 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.819 (S_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: 143 Temperature: 1.250000 Total energy: -535.864364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614287 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -148.154 Base-Backbone interact. energy: 1.658 local terms energy: -131.629203 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -39.536 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -500.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874165 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -138.686 Base-Backbone interact. energy: 0.452 local terms energy: -130.397226 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -484.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809179 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.128 local terms energy: -124.866797 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.914 (S_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: 144 Temperature: 0.900000 Total energy: -616.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883088 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.003 local terms energy: -177.771366 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -50.981 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -608.278077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761566 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.772179 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -50.192 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -607.177991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542802 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.156 local terms energy: -158.446058 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.826698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097675 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.118 local terms energy: -161.017503 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.959 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -582.113391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213522 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.795615 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.883 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -548.770141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255564 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -150.219 Base-Backbone interact. energy: 0.330 local terms energy: -142.987844 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.360 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -547.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355370 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.303 local terms energy: -154.077869 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -40.113 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -519.194134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.194134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959918 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.138 local terms energy: -138.217854 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562964 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -146.535 Base-Backbone interact. energy: 0.899 local terms energy: -121.740954 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -481.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448466 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -139.460 Base-Backbone interact. energy: 0.349 local terms energy: -122.975830 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -617.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.630022 (E_RNA) where: Base-Base interactions energy: -453.430 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.003 local terms energy: -164.197245 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.712 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -603.803751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026622 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.128 local terms energy: -163.561215 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.441120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670791 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -161.221346 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -591.648058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111156 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.002 local terms energy: -160.645677 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -594.049431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172991 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.004 local terms energy: -162.084378 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.935632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678922 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -155.284 Base-Backbone interact. energy: 0.833 local terms energy: -146.656389 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -546.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174361 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.053 local terms energy: -138.281950 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -533.377182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.377182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594615 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -143.389 Base-Backbone interact. energy: 1.719 local terms energy: -134.729297 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -42.196 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -507.224166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.224166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.288456 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -144.699 Base-Backbone interact. energy: 2.433 local terms energy: -132.695773 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -498.566718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.566718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692077 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -135.157 Base-Backbone interact. energy: -1.507 local terms energy: -136.281843 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.254478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480505 (E_RNA) where: Base-Base interactions energy: -460.211 where: short stacking energy: -179.504 Base-Backbone interact. energy: -0.453 local terms energy: -150.816255 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -614.667870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889512 (E_RNA) where: Base-Base interactions energy: -452.239 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.123 local terms energy: -162.527493 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -597.894080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809014 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.156 local terms energy: -155.594590 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -588.400961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606519 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.164 local terms energy: -150.788597 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -596.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434850 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.165 local terms energy: -149.460665 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -553.193280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664520 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -147.127 Base-Backbone interact. energy: 0.396 local terms energy: -147.123089 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -546.346875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006965 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.324 local terms energy: -156.396325 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -531.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117529 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -147.857 Base-Backbone interact. energy: 2.138 local terms energy: -135.895073 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.768 (S_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: 146 Temperature: 1.300000 Total energy: -508.073153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623082 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -142.272 Base-Backbone interact. energy: -1.909 local terms energy: -123.714320 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -37.930 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -511.204309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.459098 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.604 local terms energy: -133.520644 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.408315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768120 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.046 local terms energy: -165.906231 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387749 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.003 local terms energy: -159.798994 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -603.240261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362980 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.001 local terms energy: -158.756186 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.504 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: 147 Temperature: 1.050000 Total energy: -592.169888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527579 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.002 local terms energy: -153.070882 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -588.405112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963712 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.728802 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -537.536619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.214550 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.211 local terms energy: -140.003540 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.716 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -535.654789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.654789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.384572 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -147.783 Base-Backbone interact. energy: 0.835 local terms energy: -140.069269 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -39.858 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -527.971507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551413 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -149.052 Base-Backbone interact. energy: 2.608 local terms energy: -132.513730 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -39.374 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -539.226493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.820491 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -152.049 Base-Backbone interact. energy: 6.347 local terms energy: -143.070853 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -494.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.678050 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.502 local terms energy: -114.064777 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -7.012 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -610.792040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.843605 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.002 local terms energy: -167.441108 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -611.298697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375182 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.238 local terms energy: -163.201484 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -594.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138188 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.122 local terms energy: -162.813771 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -587.400946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602434 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.239 local terms energy: -149.877634 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -568.518226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065416 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -160.411 Base-Backbone interact. energy: 3.265 local terms energy: -150.968454 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -589.013005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288276 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.125 local terms energy: -152.664253 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -530.417737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498046 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -148.609 Base-Backbone interact. energy: 1.921 local terms energy: -135.406087 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -513.150013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.150013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.296683 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -137.906 Base-Backbone interact. energy: -1.306 local terms energy: -135.023163 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -39.317 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -507.937311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875194 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -138.424 Base-Backbone interact. energy: 2.544 local terms energy: -127.650047 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -39.294 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -473.113005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.535728 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.430 local terms energy: -121.940030 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 3.423 (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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -616.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285217 (E_RNA) where: Base-Base interactions energy: -447.440 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.000 local terms energy: -168.845197 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -51.474 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -613.139794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.139794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404712 (E_RNA) where: Base-Base interactions energy: -451.391 where: short stacking energy: -176.889 Base-Backbone interact. energy: 0.058 local terms energy: -162.071900 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -607.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037895 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.122 local terms energy: -167.071795 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.219 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -594.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841609 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.077 local terms energy: -154.326532 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.456 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -548.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631594 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -152.929 Base-Backbone interact. energy: 1.926 local terms energy: -154.825218 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -40.026 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -586.748961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770247 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.241 local terms energy: -168.024513 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -551.718091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.718091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386692 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -155.599 Base-Backbone interact. energy: 1.371 local terms energy: -144.649338 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -39.663 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -533.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.920533 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.299 local terms energy: -136.385440 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -513.195051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.195051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248382 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.646 local terms energy: -115.523999 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -476.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627559 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -142.903 Base-Backbone interact. energy: -2.244 local terms energy: -116.566972 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.553185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.553185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598987 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.600410 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -610.187264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472057 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -172.577 Base-Backbone interact. energy: 0.452 local terms energy: -168.189583 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -52.173 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -603.967469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246200 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.045 local terms energy: -163.132941 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -606.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720853 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.598027 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -591.547159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729937 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.889066 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -553.993268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016291 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -155.212 Base-Backbone interact. energy: 2.933 local terms energy: -136.841529 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -529.380001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514528 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -150.768 Base-Backbone interact. energy: 3.281 local terms energy: -146.725949 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -534.278493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587910 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -146.159 Base-Backbone interact. energy: 2.059 local terms energy: -127.612897 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -37.648 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: 150 Temperature: 1.300000 Total energy: -512.554311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323234 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.739 local terms energy: -125.947576 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.579 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -501.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.041497 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.434 local terms energy: -119.853902 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -40.170 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -622.348172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.348172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.833258 (E_RNA) where: Base-Base interactions energy: -461.060 where: short stacking energy: -178.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.772166 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -611.214970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333580 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -167.410501 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.898 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -605.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780063 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -160.468045 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.313054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542674 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.022773 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -599.374439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892175 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.044 local terms energy: -164.880084 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.439 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: 151 Temperature: 1.150000 Total energy: -541.336262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.336262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653009 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -156.587 Base-Backbone interact. energy: 0.338 local terms energy: -133.025338 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -38.831 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -536.505156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617965 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -147.521 Base-Backbone interact. energy: 2.148 local terms energy: -140.735134 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -529.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837483 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.103 local terms energy: -133.609114 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -503.468575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735202 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -137.981 Base-Backbone interact. energy: 1.383 local terms energy: -127.075552 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -509.968809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.156032 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -144.142 Base-Backbone interact. energy: -1.170 local terms energy: -126.353326 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -605.672652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736737 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.099 local terms energy: -164.073489 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -617.440265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.440265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.677513 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.411 local terms energy: -170.887271 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -52.032 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -604.714000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610206 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.122 local terms energy: -162.774807 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.081 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -596.525121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574297 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.301662 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -592.941062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096857 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.533 local terms energy: -149.092380 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -544.902902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709311 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.089 local terms energy: -144.355727 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -538.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948577 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -151.612 Base-Backbone interact. energy: -1.242 local terms energy: -132.160671 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -538.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931688 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -151.717 Base-Backbone interact. energy: 2.080 local terms energy: -139.845624 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -523.644741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507592 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -144.437 Base-Backbone interact. energy: -1.912 local terms energy: -118.034346 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -477.672118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.672118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.663910 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.749 local terms energy: -120.980129 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.785758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.785758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106851 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.010 local terms energy: -166.888123 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.544 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -616.182985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.182985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.511628 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.002 local terms energy: -159.978625 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.794 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -606.328538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575957 (E_RNA) where: Base-Base interactions energy: -448.181 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.257 local terms energy: -158.138118 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.679 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: 153 Temperature: 1.050000 Total energy: -592.679152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189852 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.017 local terms energy: -163.769216 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160019 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.050 local terms energy: -140.660462 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -532.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.252564 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -154.044 Base-Backbone interact. energy: -1.223 local terms energy: -142.747453 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -43.101 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -527.187651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887257 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -151.578 Base-Backbone interact. energy: 0.514 local terms energy: -124.533121 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -39.222 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -537.153766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919014 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -143.735 Base-Backbone interact. energy: 0.505 local terms energy: -133.023887 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.445 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -524.191343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760708 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.663 local terms energy: -147.449136 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 1.569 (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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -483.085946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190347 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.364 local terms energy: -110.083976 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -616.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143479 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.001 local terms energy: -162.944010 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -611.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037392 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.363 local terms energy: -163.781936 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.041425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219876 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.002 local terms energy: -163.854993 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -594.894209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019738 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.001 local terms energy: -149.916676 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -541.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383299 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -143.096 Base-Backbone interact. energy: 1.444 local terms energy: -144.899927 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.287 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -575.515135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880813 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.004 local terms energy: -146.261908 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -526.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.786881 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -149.499 Base-Backbone interact. energy: 2.818 local terms energy: -125.429354 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -523.164513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.164513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697350 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.347 local terms energy: -144.799185 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -517.498369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668286 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -150.975 Base-Backbone interact. energy: 3.831 local terms energy: -130.973279 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 2.170 (S_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: 154 Temperature: 1.350000 Total energy: -489.569511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033406 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -136.954 Base-Backbone interact. energy: 6.678 local terms energy: -134.472753 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -617.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.722824 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.002 local terms energy: -167.970908 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -48.847 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -598.849540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041756 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.018 local terms energy: -159.052294 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -605.872583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.872583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094273 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.676 local terms energy: -160.768552 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.781 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -600.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055652 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.001 local terms energy: -156.864050 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -545.019293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606733 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.784 local terms energy: -133.132532 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082361 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.282 local terms energy: -142.133587 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -542.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036152 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.138 local terms energy: -137.382298 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.686 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -536.458726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771286 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -150.483 Base-Backbone interact. energy: 1.880 local terms energy: -134.215141 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -40.817 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -524.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.491071 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -144.132 Base-Backbone interact. energy: 2.750 local terms energy: -141.814477 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 1.060 (S_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: -480.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.653830 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -131.160 Base-Backbone interact. energy: 1.699 local terms energy: -143.283918 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309186 (E_RNA) where: Base-Base interactions energy: -450.070 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.004 local terms energy: -156.411638 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863861 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.001 local terms energy: -158.427833 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -613.836844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.836844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003943 (E_RNA) where: Base-Base interactions energy: -454.207 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.002 local terms energy: -159.795589 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.621072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999191 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.002 local terms energy: -155.151337 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -581.644187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786980 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.001 local terms energy: -153.804224 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -541.191270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.191270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492215 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -147.994 Base-Backbone interact. energy: -1.094 local terms energy: -139.815969 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -547.903571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643273 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.438 local terms energy: -146.502365 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.288 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: 156 Temperature: 1.250000 Total energy: -527.397186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926433 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -147.825 Base-Backbone interact. energy: 4.404 local terms energy: -133.947076 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -523.115579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629797 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.946 local terms energy: -139.901523 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -513.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042038 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.135 local terms energy: -124.579103 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -602.003536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187717 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.432 local terms energy: -157.440351 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -612.918707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105983 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.041 local terms energy: -168.610765 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -50.319 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -606.481659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789113 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.003 local terms energy: -163.630977 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.394 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.302333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443515 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.173 local terms energy: -148.933108 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -591.608755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402562 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.258 local terms energy: -160.982118 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -554.880775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.880775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555584 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -153.781 Base-Backbone interact. energy: 1.376 local terms energy: -146.104579 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -527.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723413 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -150.829 Base-Backbone interact. energy: 1.734 local terms energy: -135.465685 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -525.657822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704233 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -143.234 Base-Backbone interact. energy: 0.254 local terms energy: -137.675841 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.046 (S_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: 157 Temperature: 1.300000 Total energy: -523.701719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402032 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -139.327 Base-Backbone interact. energy: 0.353 local terms energy: -138.598703 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -503.342445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609573 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -134.683 Base-Backbone interact. energy: 1.106 local terms energy: -134.663617 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -616.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773097 (E_RNA) where: Base-Base interactions energy: -452.128 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.000 local terms energy: -164.644600 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.989 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.853560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113630 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.232 local terms energy: -158.781169 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.130 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541788 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.000 local terms energy: -160.684959 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632208 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.486 local terms energy: -162.803699 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.241 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -588.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168322 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.015 local terms energy: -154.600043 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -558.348978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431237 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.918 local terms energy: -142.991612 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -42.146 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -541.164187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533092 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.124 local terms energy: -140.278306 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -510.591183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685020 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -151.708 Base-Backbone interact. energy: 0.116 local terms energy: -125.756539 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -480.322432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.322432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.464232 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -134.125 Base-Backbone interact. energy: 1.665 local terms energy: -121.016605 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 3.142 (S_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: -513.340433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010526 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -149.935 Base-Backbone interact. energy: 0.162 local terms energy: -127.858113 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.315 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -616.340959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.340959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.362173 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.001 local terms energy: -171.028184 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.580927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914594 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.001 local terms energy: -164.276300 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -600.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938479 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.409 local terms energy: -163.912773 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -53.350 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -598.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451229 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.070 local terms energy: -163.175069 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -588.860322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173243 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.166 local terms energy: -151.275476 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -549.045238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365289 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -156.057 Base-Backbone interact. energy: 3.324 local terms energy: -131.467328 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -545.133021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973771 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -152.664 Base-Backbone interact. energy: 0.031 local terms energy: -134.988335 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -508.793736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.761362 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.031 local terms energy: -133.926705 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 3.968 (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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.277671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.794403 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.255 local terms energy: -131.327057 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -504.920010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.920010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653146 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.412 local terms energy: -120.548815 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -614.600686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.600686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868454 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.291 local terms energy: -164.622074 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.180 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: 160 Temperature: 0.950000 Total energy: -618.510144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.801777 (E_RNA) where: Base-Base interactions energy: -457.676 where: short stacking energy: -177.448 Base-Backbone interact. energy: -0.000 local terms energy: -161.125157 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.045 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.683485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988471 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.005 local terms energy: -157.319611 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -589.251734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474466 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.243 local terms energy: -155.930357 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -585.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952872 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -154.701167 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -542.684142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939964 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.245 local terms energy: -138.972005 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -515.196762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413782 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.873 local terms energy: -132.167435 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 1.217 (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: 160 Temperature: 1.250000 Total energy: -531.196899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.196899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216967 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -144.438 Base-Backbone interact. energy: 0.001 local terms energy: -131.560958 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -39.593 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -520.198175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223105 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -147.998 Base-Backbone interact. energy: 0.116 local terms energy: -124.411975 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.812 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -495.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.778802 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -137.154 Base-Backbone interact. energy: -1.383 local terms energy: -137.957097 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -620.289397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.289397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.396466 (E_RNA) where: Base-Base interactions energy: -458.635 where: short stacking energy: -178.423 Base-Backbone interact. energy: -0.001 local terms energy: -161.761087 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.636907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043412 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.002 local terms energy: -165.690042 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -599.119419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335224 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.004 local terms energy: -156.734669 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -601.421786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495624 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -159.097613 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -593.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604354 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.003 local terms energy: -155.562341 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720322 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.466 local terms energy: -139.714306 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -515.476269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.476269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.814912 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -143.317 Base-Backbone interact. energy: 0.077 local terms energy: -124.423446 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -37.472 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -526.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128235 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -146.235 Base-Backbone interact. energy: 5.024 local terms energy: -131.332556 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -512.471504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444781 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -134.135 Base-Backbone interact. energy: 6.398 local terms energy: -135.177373 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.585 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -499.358302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.358302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.354181 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.028 local terms energy: -119.648774 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.996 (S_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: 162 Temperature: 0.900000 Total energy: -612.817450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.119628 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.041 local terms energy: -164.963689 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.862 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: 162 Temperature: 0.950000 Total energy: -607.249713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552643 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.003 local terms energy: -165.690976 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -600.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461721 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.016 local terms energy: -149.764730 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -52.035 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: 162 Temperature: 1.050000 Total energy: -595.126816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.126816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297386 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.042 local terms energy: -159.671185 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.253 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.686198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335681 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -151.269626 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -548.173925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941008 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.452 local terms energy: -141.761790 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -513.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019900 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -137.504 Base-Backbone interact. energy: 0.447 local terms energy: -135.283697 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -522.906030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.914631 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.881 local terms energy: -139.650869 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -502.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.172897 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.346 local terms energy: -119.534686 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -514.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.330646 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -146.613 Base-Backbone interact. energy: -1.194 local terms energy: -137.843153 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -619.930403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.142349 (E_RNA) where: Base-Base interactions energy: -455.725 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.001 local terms energy: -164.415678 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.874299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194777 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.192 local terms energy: -165.767629 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -606.647194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792059 (E_RNA) where: Base-Base interactions energy: -445.003 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.004 local terms energy: -161.785306 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.598 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: 163 Temperature: 1.050000 Total energy: -583.290047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708258 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.011 local terms energy: -153.019251 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -593.472017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598409 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.091 local terms energy: -153.345047 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -545.040049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.040049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.452912 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.227 local terms energy: -139.153927 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -510.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549663 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -141.785 Base-Backbone interact. energy: 0.970 local terms energy: -126.142319 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -522.089417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.424180 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.325 local terms energy: -130.448746 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -37.620 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -492.105778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358647 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.362 local terms energy: -117.888176 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -492.794949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.841037 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -142.460 Base-Backbone interact. energy: 1.732 local terms energy: -117.473446 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.595948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.595948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695033 (E_RNA) where: Base-Base interactions energy: -452.732 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.001 local terms energy: -158.962180 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.089 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.850835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099715 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.049 local terms energy: -158.184409 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238568 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.046 local terms energy: -158.766788 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -50.686 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -583.677562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975067 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.003 local terms energy: -143.288018 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -579.071068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381285 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.004 local terms energy: -148.914146 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.360799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734091 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -143.611 Base-Backbone interact. energy: 0.715 local terms energy: -145.405938 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -527.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818090 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.999 local terms energy: -137.409243 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 4.645 (S_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: 164 Temperature: 1.250000 Total energy: -507.970492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.970492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.370759 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -153.240 Base-Backbone interact. energy: 4.682 local terms energy: -134.416867 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -498.833083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.692904 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -148.089 Base-Backbone interact. energy: 3.671 local terms energy: -120.076594 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -478.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.335265 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -132.857 Base-Backbone interact. energy: 5.273 local terms energy: -119.867313 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -616.691501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.691501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.770425 (E_RNA) where: Base-Base interactions energy: -452.623 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.076 local terms energy: -164.071816 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.239 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: 165 Temperature: 0.950000 Total energy: -605.953558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278267 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -175.774 Base-Backbone interact. energy: 1.801 local terms energy: -158.134996 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -601.487680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688564 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.002 local terms energy: -159.422918 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -589.130163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459514 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.240 local terms energy: -159.224255 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.283 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -575.125519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270014 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -142.477851 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.009 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -543.594187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020650 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.108 local terms energy: -131.510771 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -41.549 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -530.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634970 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -155.126 Base-Backbone interact. energy: 1.054 local terms energy: -120.238509 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -37.672 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -525.442701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874988 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -142.521 Base-Backbone interact. energy: 1.772 local terms energy: -139.912661 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -513.401919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917204 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -147.458 Base-Backbone interact. energy: 2.392 local terms energy: -123.789898 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -485.849195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850673 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.197 local terms energy: -116.364046 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.495120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682717 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -168.062 Base-Backbone interact. energy: 0.388 local terms energy: -164.672892 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -614.984234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.984234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.262956 (E_RNA) where: Base-Base interactions energy: -449.704 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.003 local terms energy: -165.556012 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -601.310853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500078 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.396 local terms energy: -158.289050 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.413 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.687482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869400 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.004 local terms energy: -157.055679 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.175598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428536 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.002 local terms energy: -153.886904 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.587 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -557.933822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668081 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -150.894 Base-Backbone interact. energy: 0.977 local terms energy: -147.955920 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -542.531401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360041 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.107 local terms energy: -137.052277 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -527.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191965 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -147.256 Base-Backbone interact. energy: 1.801 local terms energy: -146.714901 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -44.928 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -511.807364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116208 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -143.456 Base-Backbone interact. energy: 2.619 local terms energy: -140.896520 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -514.638089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555221 (E_RNA) where: Base-Base interactions energy: -389.620 where: short stacking energy: -146.328 Base-Backbone interact. energy: 0.202 local terms energy: -126.137229 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.539 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244922 (E_RNA) where: Base-Base interactions energy: -451.224 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.008 local terms energy: -160.012301 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.542 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -612.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365823 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.004 local terms energy: -164.225188 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.473 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -600.110663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392725 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.001 local terms energy: -160.140135 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.364 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: 167 Temperature: 1.050000 Total energy: -586.851914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036203 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -143.740009 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.214 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -594.835736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.835736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983570 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.002 local terms energy: -158.571939 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -550.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239739 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.132 local terms energy: -133.925300 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -543.125224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384464 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -150.205 Base-Backbone interact. energy: 1.433 local terms energy: -147.964301 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -548.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335119 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.655 local terms energy: -142.961464 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.337 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -516.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563332 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -147.090 Base-Backbone interact. energy: 1.217 local terms energy: -134.034856 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 4.309 (S_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: 167 Temperature: 1.350000 Total energy: -515.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.289947 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.717 local terms energy: -141.125997 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -39.261 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -606.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595095 (E_RNA) where: Base-Base interactions energy: -448.450 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.238 local terms energy: -157.906747 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.997 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: 168 Temperature: 0.950000 Total energy: -609.406546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.881716 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.141 local terms energy: -163.788540 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102597 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.001 local terms energy: -150.130022 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.502 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -595.756143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.756143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978908 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.003 local terms energy: -152.664662 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.808118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929843 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.003 local terms energy: -148.651719 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -541.091628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382125 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.547 local terms energy: -119.013773 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -529.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964289 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -149.542 Base-Backbone interact. energy: -1.206 local terms energy: -137.501314 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -519.645610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.645610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924618 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -145.631 Base-Backbone interact. energy: -1.527 local terms energy: -134.998619 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -514.879044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582309 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.489 local terms energy: -133.720248 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -489.034349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177629 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -137.444 Base-Backbone interact. energy: 0.801 local terms energy: -134.023616 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409072 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.185525 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.845 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892554 (E_RNA) where: Base-Base interactions energy: -448.389 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.241 local terms energy: -158.262551 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -605.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040548 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.094 local terms energy: -165.605624 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -595.567791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744865 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.022 local terms energy: -159.432624 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.930639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242235 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.003 local terms energy: -150.641318 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -550.233347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624193 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -152.843 Base-Backbone interact. energy: 0.395 local terms energy: -142.751382 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 1.391 (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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -535.951524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621010 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -149.852 Base-Backbone interact. energy: 4.633 local terms energy: -133.722131 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -522.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670848 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.605 local terms energy: -127.044551 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -529.115433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.115433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.483003 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -140.788 Base-Backbone interact. energy: 5.244 local terms energy: -149.285950 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -42.031 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -496.042039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437243 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -145.474 Base-Backbone interact. energy: 4.384 local terms energy: -123.125004 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 3.395 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -616.885786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.067737 (E_RNA) where: Base-Base interactions energy: -455.148 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.005 local terms energy: -161.915154 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -610.909193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134527 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -163.492520 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -600.871042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090567 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.282 local terms energy: -153.477713 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.372 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.276350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325077 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -163.844 Base-Backbone interact. energy: 0.206 local terms energy: -157.667840 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -561.479779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630233 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -159.980 Base-Backbone interact. energy: 1.369 local terms energy: -139.152310 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -38.925 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -582.468200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654829 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.005 local terms energy: -158.474680 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -517.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911091 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -146.680 Base-Backbone interact. energy: 0.320 local terms energy: -144.278024 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -527.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916855 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -147.818 Base-Backbone interact. energy: 1.367 local terms energy: -121.270594 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -506.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107486 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.420 local terms energy: -135.350411 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -512.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.295181 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -139.596 Base-Backbone interact. energy: 4.093 local terms energy: -132.377856 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -622.389972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.389972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.410953 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.003 local terms energy: -174.056924 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -615.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117131 (E_RNA) where: Base-Base interactions energy: -450.819 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.000 local terms energy: -165.453561 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -603.696708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886837 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.856243 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -567.082468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451836 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -155.177 Base-Backbone interact. energy: 0.217 local terms energy: -148.775320 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -590.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037161 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.040 local terms energy: -155.281744 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -535.581987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.644503 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.609 local terms energy: -138.735609 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -578.692953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097598 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -149.185168 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.318 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -518.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368401 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -141.200 Base-Backbone interact. energy: 1.479 local terms energy: -130.638755 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -522.251169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138103 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.739 local terms energy: -139.838108 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -499.658235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603374 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.340 local terms energy: -117.068641 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -38.456 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -618.722155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.984532 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.007 local terms energy: -173.462360 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -609.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.683713 (E_RNA) where: Base-Base interactions energy: -450.357 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.024 local terms energy: -159.302579 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -610.971538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524326 (E_RNA) where: Base-Base interactions energy: -449.595 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.280 local terms energy: -161.999854 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -557.666895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221869 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -154.883 Base-Backbone interact. energy: 1.239 local terms energy: -151.477033 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -544.790627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398266 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -155.126 Base-Backbone interact. energy: 2.513 local terms energy: -133.021850 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -573.971978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089280 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.015 local terms energy: -145.130388 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -576.081658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201737 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.079 local terms energy: -143.754618 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -46.958 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -530.276540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094531 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -148.508 Base-Backbone interact. energy: -1.396 local terms energy: -133.574921 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.242 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -506.689764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.689764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212575 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.378 local terms energy: -123.143137 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -496.652519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338163 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -141.320 Base-Backbone interact. energy: 3.061 local terms energy: -117.341728 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.966 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: 173 Temperature: 0.900000 Total energy: -633.354142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.354142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.447163 (E_RNA) where: Base-Base interactions energy: -456.981 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.243 local terms energy: -176.223674 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.696 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.688018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902431 (E_RNA) where: Base-Base interactions energy: -450.926 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.010 local terms energy: -159.966346 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.467 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -599.501485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820692 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.575 local terms energy: -169.519943 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.366 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -560.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535375 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -159.948 Base-Backbone interact. energy: 1.123 local terms energy: -149.017889 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -554.868868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497336 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -157.491 Base-Backbone interact. energy: 2.381 local terms energy: -137.259016 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -579.557814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653440 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.098 local terms energy: -144.248893 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.096 (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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -588.816902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032858 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.221 local terms energy: -158.026987 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -506.556611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.613707 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -141.399 Base-Backbone interact. energy: 0.704 local terms energy: -130.668759 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -516.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331389 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -141.242 Base-Backbone interact. energy: 3.040 local terms energy: -135.299765 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -41.265 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -494.422629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393241 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -132.208 Base-Backbone interact. energy: 1.978 local terms energy: -127.858305 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -624.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.287635 (E_RNA) where: Base-Base interactions energy: -459.213 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.000 local terms energy: -165.409244 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -609.341648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632531 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.009 local terms energy: -164.539386 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957917 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.137 local terms energy: -154.298133 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -566.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471525 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -159.099 Base-Backbone interact. energy: 2.164 local terms energy: -149.931666 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -43.366 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -591.465387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973747 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.607591 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -540.320974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788940 (E_RNA) where: Base-Base interactions energy: -397.944 where: short stacking energy: -144.026 Base-Backbone interact. energy: 1.096 local terms energy: -143.941399 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.540 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -567.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715019 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.001 local terms energy: -149.566858 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -504.537023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510130 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -137.600 Base-Backbone interact. energy: 0.617 local terms energy: -125.423421 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -38.993 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: 174 Temperature: 1.300000 Total energy: -536.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.728505 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -152.406 Base-Backbone interact. energy: 0.141 local terms energy: -140.993880 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -497.305540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.305540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.234722 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.842 local terms energy: -126.524929 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.346173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.541222 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.000 local terms energy: -168.696179 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.358463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039743 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.383388 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -601.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767254 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.012 local terms energy: -164.410926 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.780460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.780460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112592 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.959783 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -560.001718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430436 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -154.426 Base-Backbone interact. energy: 0.237 local terms energy: -148.269149 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -42.440 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: 175 Temperature: 1.150000 Total energy: -579.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551873 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.059 local terms energy: -157.915617 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -540.310814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889805 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -144.893 Base-Backbone interact. energy: 1.567 local terms energy: -138.785143 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -40.331 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -525.810910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432342 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.010 local terms energy: -129.824971 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -500.694792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.694792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298679 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.374 local terms energy: -123.436097 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -38.775 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -515.016450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.908855 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.667 local terms energy: -124.604765 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -619.161304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.161304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300722 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -177.605 Base-Backbone interact. energy: -0.238 local terms energy: -162.292259 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.495486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593986 (E_RNA) where: Base-Base interactions energy: -458.295 where: short stacking energy: -177.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.298568 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.548660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749645 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.000 local terms energy: -147.997146 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980741 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.004 local terms energy: -156.629125 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.632 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -584.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237577 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.000 local terms energy: -152.582474 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -564.078469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399968 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.822 local terms energy: -145.368402 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580321 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -148.629 Base-Backbone interact. energy: 0.298 local terms energy: -126.809724 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -537.767375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.767375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236373 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -151.849 Base-Backbone interact. energy: -1.455 local terms energy: -135.141287 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -513.944704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407084 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -141.237 Base-Backbone interact. energy: 0.822 local terms energy: -122.826505 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -41.869 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -493.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862052 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -141.456 Base-Backbone interact. energy: 0.499 local terms energy: -125.311844 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -42.684 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -617.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447929 (E_RNA) where: Base-Base interactions energy: -450.738 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.001 local terms energy: -166.709577 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.791 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -593.015596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123765 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.824480 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -606.182880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463498 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.042 local terms energy: -157.494762 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -598.525054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270317 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -176.787 Base-Backbone interact. energy: -0.001 local terms energy: -150.934334 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.286 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -593.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073030 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.740 local terms energy: -163.505834 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.142 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -554.256220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860488 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.571 local terms energy: -139.171378 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -526.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.648731 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.858 local terms energy: -129.810139 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -506.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720751 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -138.591 Base-Backbone interact. energy: 2.925 local terms energy: -137.231098 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -510.455653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021012 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -138.903 Base-Backbone interact. energy: 0.291 local terms energy: -122.624079 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.585 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -487.623124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.230353 (E_RNA) where: Base-Base interactions energy: -361.702 where: short stacking energy: -128.424 Base-Backbone interact. energy: 0.370 local terms energy: -126.898766 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.014 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.248676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.248676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853760 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.000 local terms energy: -164.045266 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -610.623658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747258 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.281 local terms energy: -164.579946 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -609.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415544 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.002 local terms energy: -161.999602 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -596.611588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865625 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.283 local terms energy: -162.472721 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368876 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.013 local terms energy: -148.001259 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -573.258020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591191 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -159.491 Base-Backbone interact. energy: -1.649 local terms energy: -151.067084 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -532.447020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420484 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -144.881 Base-Backbone interact. energy: -1.408 local terms energy: -148.855925 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -41.027 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -482.930958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.930958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.800047 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.837 local terms energy: -131.949258 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.737 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -527.512117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.512117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078360 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.263 local terms energy: -121.647238 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.621 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: 178 Temperature: 1.350000 Total energy: -499.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073890 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.780 local terms energy: -138.183742 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -619.549704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.703889 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.000 local terms energy: -161.499450 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.154 (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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -611.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.658274 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.128 local terms energy: -162.628269 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.883 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -597.566453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.566453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787723 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.001 local terms energy: -153.772548 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.200 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -596.984858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.436426 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.012 local terms energy: -154.644443 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -574.468577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863736 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.609 local terms energy: -151.846685 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -558.786011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.786011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466641 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.377 local terms energy: -146.867171 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.455 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -533.734967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.734967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262129 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.258 local terms energy: -124.649419 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -520.869345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090698 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -147.375 Base-Backbone interact. energy: 1.515 local terms energy: -127.925575 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -506.962645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865960 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.100 local terms energy: -131.180562 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -38.251 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -492.625068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696939 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -143.432 Base-Backbone interact. energy: 1.366 local terms energy: -129.218972 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -619.037430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260118 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.002 local terms energy: -166.594258 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -612.267078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.267078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418407 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.003 local terms energy: -169.019189 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.828 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -604.862952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119404 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.020 local terms energy: -165.495312 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.984 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.986469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082356 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.000 local terms energy: -146.736154 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -565.114780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531485 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.898 local terms energy: -146.866914 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -577.873909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553932 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.043 local terms energy: -150.571279 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -532.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670731 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -144.723 Base-Backbone interact. energy: -1.054 local terms energy: -139.571267 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.094 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -543.067220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.531666 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -150.831 Base-Backbone interact. energy: 0.435 local terms energy: -140.770436 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.826 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -519.744339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541624 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -145.178 Base-Backbone interact. energy: 0.527 local terms energy: -144.404498 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 2.797 (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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -496.243700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736635 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -137.714 Base-Backbone interact. energy: 0.412 local terms energy: -124.062189 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.004 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -612.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.132994 (E_RNA) where: Base-Base interactions energy: -451.101 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.002 local terms energy: -162.029498 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789726 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.007 local terms energy: -166.493775 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -602.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800889 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.706882 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -598.056153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254764 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.002 local terms energy: -154.642098 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -560.822088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661851 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.503 local terms energy: -142.648902 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.294 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -532.394270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.923957 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -151.224 Base-Backbone interact. energy: 0.222 local terms energy: -138.855652 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -570.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226342 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -136.574192 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -48.027 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -520.500780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.500780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047894 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.299 local terms energy: -135.014461 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -518.751230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.344630 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -140.113 Base-Backbone interact. energy: 1.955 local terms energy: -126.007358 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -498.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282069 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -139.818 Base-Backbone interact. energy: 0.479 local terms energy: -112.139366 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.693 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -614.637255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.654699 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.004 local terms energy: -167.520021 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.901259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181699 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.004 local terms energy: -164.801203 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.714496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084252 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.000 local terms energy: -159.660999 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -598.824872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116088 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.006 local terms energy: -153.089703 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -552.184961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729327 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.489 local terms energy: -150.082786 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -42.180 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -552.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817186 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -158.306 Base-Backbone interact. energy: 1.357 local terms energy: -145.946670 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -582.542651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805497 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.113106 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -518.091929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606616 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -142.901 Base-Backbone interact. energy: 0.233 local terms energy: -124.304808 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -506.915163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220536 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -142.205 Base-Backbone interact. energy: 0.971 local terms energy: -134.412372 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -38.152 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -503.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.759952 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -142.324 Base-Backbone interact. energy: 1.158 local terms energy: -127.487936 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 4.058 (S_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: 183 Temperature: 0.900000 Total energy: -623.803969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.985142 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.412 local terms energy: -179.014579 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.797 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -613.191105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.191105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.304743 (E_RNA) where: Base-Base interactions energy: -450.858 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.446370 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.562 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -608.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550182 (E_RNA) where: Base-Base interactions energy: -446.733 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.238 local terms energy: -163.296180 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -562.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455278 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.424 local terms energy: -149.934803 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -595.091000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570085 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.004 local terms energy: -158.773750 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -585.172529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586416 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.041 local terms energy: -144.509391 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.808 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -546.297938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979044 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.899 local terms energy: -132.870969 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -510.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597321 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -143.927 Base-Backbone interact. energy: 2.115 local terms energy: -124.528113 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -514.730955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.261056 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -138.426 Base-Backbone interact. energy: 4.549 local terms energy: -139.123663 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -519.768286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.540989 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -148.280 Base-Backbone interact. energy: 2.768 local terms energy: -126.346486 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -616.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.606936 (E_RNA) where: Base-Base interactions energy: -452.020 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.005 local terms energy: -164.582101 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -613.800355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035852 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.247 local terms energy: -165.011125 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -51.920 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -609.291937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760290 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.043 local terms energy: -161.575847 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -557.894481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219965 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -153.024 Base-Backbone interact. energy: 1.643 local terms energy: -146.316314 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.561065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.561065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414978 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.582 local terms energy: -153.958460 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.854 (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: 184 Temperature: 1.150000 Total energy: -590.268037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538175 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.438 local terms energy: -160.438153 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -546.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446203 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.498 local terms energy: -146.926764 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -507.534342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390404 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -143.790 Base-Backbone interact. energy: -1.133 local terms energy: -128.790610 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -522.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926063 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -145.684 Base-Backbone interact. energy: 0.160 local terms energy: -128.894357 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -510.075504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760448 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.385 local terms energy: -122.544692 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -611.241716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.510676 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.295 local terms energy: -169.610308 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -614.288167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565691 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.000 local terms energy: -166.962164 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -597.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535851 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.004 local terms energy: -160.781294 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -596.208309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473850 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.176 local terms energy: -157.488399 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -558.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663159 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -160.258 Base-Backbone interact. energy: 5.058 local terms energy: -148.328776 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -42.252 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -581.356796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571405 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -147.142398 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.585 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -538.467219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927003 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -145.998 Base-Backbone interact. energy: 1.963 local terms energy: -141.318953 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.725 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -534.306627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720297 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -157.877 Base-Backbone interact. energy: 1.665 local terms energy: -116.827917 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -4.278 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -514.332509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.332509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177980 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -140.794 Base-Backbone interact. energy: 0.280 local terms energy: -136.517702 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -42.577 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -505.150454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039271 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -137.805 Base-Backbone interact. energy: 1.007 local terms energy: -133.302072 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -617.062518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.062518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.282039 (E_RNA) where: Base-Base interactions energy: -452.059 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.000 local terms energy: -165.223149 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -605.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838972 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -168.862 Base-Backbone interact. energy: 0.351 local terms energy: -166.292597 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -612.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450742 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.444 local terms energy: -169.611828 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.707 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647781 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.000 local terms energy: -153.196119 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.493842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784423 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.066 local terms energy: -156.916868 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.055 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -555.640230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830138 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -162.236 Base-Backbone interact. energy: -1.717 local terms energy: -139.856955 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -542.470583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583220 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -153.006 Base-Backbone interact. energy: 5.762 local terms energy: -136.100482 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.925 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -527.939705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668860 (E_RNA) where: Base-Base interactions energy: -391.449 where: short stacking energy: -143.229 Base-Backbone interact. energy: -1.557 local terms energy: -135.663151 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -41.687 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -522.255417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812175 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.108 local terms energy: -137.535295 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -40.438 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -504.323109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815817 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -139.510 Base-Backbone interact. energy: 0.501 local terms energy: -135.117531 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.493 (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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -612.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759522 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.001 local terms energy: -170.717588 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.908 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -610.043886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558134 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.211 local terms energy: -166.006733 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814834 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.126 local terms energy: -158.709970 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -597.196020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397348 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.005 local terms energy: -158.051895 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -587.564023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834442 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.486 local terms energy: -157.037396 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -555.512948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078204 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.341 local terms energy: -151.994109 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -546.999882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058238 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.175 local terms energy: -143.292028 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -522.895432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.895432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.776139 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.361 local terms energy: -122.048996 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -520.586301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.586301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354411 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.340 local terms energy: -137.927171 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -486.771586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424127 (E_RNA) where: Base-Base interactions energy: -360.095 where: short stacking energy: -142.749 Base-Backbone interact. energy: 6.993 local terms energy: -138.321406 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.498202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773238 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.011 local terms energy: -168.750656 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -603.690345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037273 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.000 local terms energy: -168.765238 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.959974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.520934 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.042 local terms energy: -159.244933 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387560 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.003 local terms energy: -169.829585 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -591.824670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113787 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.000 local terms energy: -155.545703 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -547.583983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.583983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891789 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.755 local terms energy: -134.300096 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -545.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342517 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -152.789 Base-Backbone interact. energy: 4.320 local terms energy: -139.136315 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -540.051229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.051229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583766 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -152.829 Base-Backbone interact. energy: 0.638 local terms energy: -139.827803 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.327019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.327019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806198 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.325 local terms energy: -123.514038 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.479 (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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -512.432454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.044707 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.225 local terms energy: -128.551488 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -39.818 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -612.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.266490 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -170.441808 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -48.644 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.735373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.735373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825680 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.156 local terms energy: -157.568602 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -595.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327345 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.001 local terms energy: -151.297685 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -599.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580198 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.103 local terms energy: -157.985903 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.536 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.997047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160983 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.008 local terms energy: -150.861795 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -543.618720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178518 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -159.056 Base-Backbone interact. energy: 4.147 local terms energy: -143.353413 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -553.065478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374108 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.870 local terms energy: -138.152628 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -38.502 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -529.865006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797809 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.388 local terms energy: -142.390065 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -502.882456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.882456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439787 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -140.788 Base-Backbone interact. energy: -1.768 local terms energy: -129.938098 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -523.300220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.919271 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -149.871 Base-Backbone interact. energy: 1.017 local terms energy: -132.251728 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.153393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.385843 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -176.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.010322 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -614.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710214 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.296 local terms energy: -170.621599 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.260 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: 190 Temperature: 1.000000 Total energy: -603.999413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.999413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588779 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.466810 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.246 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -596.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031232 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.050 local terms energy: -157.929592 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.792 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -551.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186355 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -156.509 Base-Backbone interact. energy: 0.651 local terms energy: -143.336719 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -41.276 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.294221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718756 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.007 local terms energy: -147.843977 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -545.546188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024532 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -155.245 Base-Backbone interact. energy: 3.689 local terms energy: -147.277618 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -538.005180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781829 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -146.956 Base-Backbone interact. energy: -2.152 local terms energy: -146.496005 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -42.406 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -518.004146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.114554 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.072 local terms energy: -127.094340 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.265246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.265246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.075162 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -146.074 Base-Backbone interact. energy: 2.115 local terms energy: -117.996554 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.791 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.478176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.574579 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.000 local terms energy: -170.860381 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -613.302742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.302742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490228 (E_RNA) where: Base-Base interactions energy: -454.152 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.337630 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.361 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -610.284254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.284254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992736 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.172 local terms energy: -168.011637 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -560.847288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289443 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -151.018 Base-Backbone interact. energy: 2.254 local terms energy: -157.097042 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -42.466 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -588.690118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131367 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -156.039649 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -582.161944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605378 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.003 local terms energy: -147.080779 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -535.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444665 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -144.084 Base-Backbone interact. energy: 1.457 local terms energy: -144.179392 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -39.482 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -540.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751226 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -156.453 Base-Backbone interact. energy: 0.974 local terms energy: -123.913047 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -529.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645933 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.016 local terms energy: -132.711841 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -40.085 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -491.805945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185248 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -134.352 Base-Backbone interact. energy: -2.494 local terms energy: -124.283537 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -614.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008584 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.082 local terms energy: -170.355968 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -606.558793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.769688 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -168.714 Base-Backbone interact. energy: -1.486 local terms energy: -159.043329 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.327900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833558 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.001 local terms energy: -159.161086 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -556.262929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863688 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -158.690 Base-Backbone interact. energy: 0.993 local terms energy: -145.482454 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -41.437 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -590.091719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316584 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.041 local terms energy: -155.112604 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -47.409 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -585.487987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045823 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.001 local terms energy: -150.659571 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -532.973363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583163 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -145.718 Base-Backbone interact. energy: 0.877 local terms energy: -136.500310 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -532.677506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078953 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -150.136 Base-Backbone interact. energy: 1.399 local terms energy: -138.328343 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.814 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -518.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.739319 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -143.647 Base-Backbone interact. energy: 0.094 local terms energy: -124.546963 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.756 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -498.312147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176852 (E_RNA) where: Base-Base interactions energy: -375.581 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.156 local terms energy: -124.439274 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -619.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227430 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -177.413 Base-Backbone interact. energy: -0.238 local terms energy: -169.234800 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.500 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: 193 Temperature: 0.950000 Total energy: -605.130072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388920 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -170.990 Base-Backbone interact. energy: 0.278 local terms energy: -160.584090 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -611.435523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.435523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551128 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.844684 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -591.865303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275896 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.001 local terms energy: -147.452033 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.594 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -546.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526481 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -151.725 Base-Backbone interact. energy: 1.428 local terms energy: -148.370430 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -581.036241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247191 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.001 local terms energy: -157.597521 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.258 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -536.684213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080444 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -152.160 Base-Backbone interact. energy: -1.025 local terms energy: -127.741771 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -36.884 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -546.104654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.617922 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.431 local terms energy: -138.403066 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -41.062 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -527.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996034 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -153.820 Base-Backbone interact. energy: 1.366 local terms energy: -133.819311 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -499.430175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149452 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -133.223 Base-Backbone interact. energy: 1.949 local terms energy: -135.457221 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.830 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.462087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706500 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -167.898 Base-Backbone interact. energy: 0.193 local terms energy: -165.754527 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -610.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743923 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.000 local terms energy: -158.089265 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.228 (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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -608.442684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.645313 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.006 local terms energy: -160.215065 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.419 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -594.004717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227758 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.998695 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -586.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720390 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -151.215152 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.968 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -538.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.076150 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -158.156 Base-Backbone interact. energy: 6.007 local terms energy: -135.758169 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -42.193 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -545.041114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604911 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.252 local terms energy: -125.756085 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -508.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480039 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.863 local terms energy: -126.529172 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -528.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120142 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -142.431 Base-Backbone interact. energy: 4.121 local terms energy: -139.645806 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -496.884772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.098740 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -133.311 Base-Backbone interact. energy: 1.065 local terms energy: -120.767030 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146498 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.005 local terms energy: -165.719481 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -608.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.333706 (E_RNA) where: Base-Base interactions energy: -448.178 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.042 local terms energy: -161.113559 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -602.768295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812321 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.000 local terms energy: -157.428774 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.825 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -598.459904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531844 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.156 local terms energy: -158.865501 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.888902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237547 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.012 local terms energy: -155.574216 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -555.843886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622641 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -157.072 Base-Backbone interact. energy: 2.264 local terms energy: -145.741689 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -556.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925480 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.402 local terms energy: -142.704634 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -41.441 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -517.667941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.667941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434117 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -145.975 Base-Backbone interact. energy: 9.495 local terms energy: -136.273163 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -515.268695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820386 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -144.265 Base-Backbone interact. energy: 0.752 local terms energy: -134.890537 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.241 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -495.477167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.477167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.918246 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.573 local terms energy: -137.233992 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.441 (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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315338 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.087 local terms energy: -171.002875 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.665894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014654 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.048 local terms energy: -170.130746 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -607.852489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132846 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.156 local terms energy: -166.560735 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -597.058987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475734 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.156 local terms energy: -165.269308 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -579.013694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600612 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.064 local terms energy: -150.318423 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -548.425148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524604 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -147.960 Base-Backbone interact. energy: 0.792 local terms energy: -149.858914 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -535.533764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961063 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -145.681 Base-Backbone interact. energy: 3.081 local terms energy: -130.577393 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.374 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -530.963997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378898 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -147.815 Base-Backbone interact. energy: 0.840 local terms energy: -137.649573 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -520.597107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.531156 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -139.353 Base-Backbone interact. energy: 1.687 local terms energy: -129.624884 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -501.012850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391970 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.816 local terms energy: -125.754121 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -619.647660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.647660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.875454 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.160 local terms energy: -174.028525 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.623 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.544410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878013 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.005 local terms energy: -160.459856 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -606.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372438 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -169.459 Base-Backbone interact. energy: 0.860 local terms energy: -168.678210 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -583.998406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442976 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.167 local terms energy: -150.899528 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -580.257332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518213 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.007 local terms energy: -145.610273 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -564.659390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446067 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.314 local terms energy: -147.824189 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -532.208068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264539 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.276 local terms energy: -132.319728 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -524.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616361 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.151 local terms energy: -131.240466 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -516.130543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.130543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852266 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -142.053 Base-Backbone interact. energy: 1.025 local terms energy: -134.946750 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -39.518 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -505.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399890 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -142.732 Base-Backbone interact. energy: 3.242 local terms energy: -133.217804 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -613.828032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.828032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924931 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.281 local terms energy: -171.397866 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.994 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: 198 Temperature: 0.950000 Total energy: -610.628462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971560 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.692623 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.312 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: 198 Temperature: 1.000000 Total energy: -601.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554528 (E_RNA) where: Base-Base interactions energy: -446.874 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.157 local terms energy: -154.524161 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.826068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345397 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.075 local terms energy: -153.887337 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -555.035071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961060 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -158.399 Base-Backbone interact. energy: -1.070 local terms energy: -147.495185 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -589.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834753 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.312 local terms energy: -161.538924 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -540.049290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047289 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.976 local terms energy: -149.779227 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.998 (S_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: 198 Temperature: 1.250000 Total energy: -523.122364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162638 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -151.181 Base-Backbone interact. energy: 1.614 local terms energy: -130.037580 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.784 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: 198 Temperature: 1.300000 Total energy: -506.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.692897 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.689 local terms energy: -129.495527 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -509.181104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619774 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -146.219 Base-Backbone interact. energy: 0.860 local terms energy: -114.799678 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -620.294260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.550732 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.124 local terms energy: -169.093539 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -52.370 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -608.679533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.913197 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -170.749 Base-Backbone interact. energy: 0.041 local terms energy: -163.743110 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -599.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693549 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.404700 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -585.916289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021550 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.041 local terms energy: -147.841070 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -562.977689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.632949 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -160.748 Base-Backbone interact. energy: 0.893 local terms energy: -142.283442 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.523 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -575.658181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799805 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.002 local terms energy: -154.839578 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.029 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -538.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282874 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.682 local terms energy: -131.231225 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -529.621924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042860 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -151.648 Base-Backbone interact. energy: 6.043 local terms energy: -144.156627 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -518.544468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998804 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.167 local terms energy: -129.975394 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -489.188385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457860 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.350 local terms energy: -130.257597 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -38.473 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.527396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705725 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.041 local terms energy: -162.867482 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -613.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.567760 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.005 local terms energy: -165.386891 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.399 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -576.942798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288504 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.031 local terms energy: -143.077747 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -600.288243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482013 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.778547 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -591.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494620 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.003 local terms energy: -152.389035 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.220 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -550.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829361 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -154.297 Base-Backbone interact. energy: 4.210 local terms energy: -144.971516 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -532.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542681 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -152.475 Base-Backbone interact. energy: 0.294 local terms energy: -128.959073 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -531.831974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586004 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -159.696 Base-Backbone interact. energy: 2.273 local terms energy: -115.886051 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -41.652 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -520.309752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403171 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -145.604 Base-Backbone interact. energy: 0.788 local terms energy: -139.533003 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.063 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -493.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319647 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.248 local terms energy: -120.834447 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 1.399 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.023771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.023771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.277373 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.001 local terms energy: -164.296113 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -616.794003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.794003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.123720 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.040 local terms energy: -168.901081 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.952 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: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -586.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961241 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.055 local terms energy: -150.846945 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -596.318197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785008 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.000 local terms energy: -160.741026 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.018 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.291445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543207 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.042 local terms energy: -147.211851 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.820 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -554.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459373 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -155.410 Base-Backbone interact. energy: 0.268 local terms energy: -153.985337 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.077 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -536.741054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593117 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -152.875 Base-Backbone interact. energy: 0.336 local terms energy: -141.132717 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -528.182955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739268 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.575 local terms energy: -122.664794 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -531.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960409 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -149.600 Base-Backbone interact. energy: 3.464 local terms energy: -133.258930 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250060 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -138.951 Base-Backbone interact. energy: 2.388 local terms energy: -131.089357 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -619.279739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.279739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.499112 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.023 local terms energy: -170.094822 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.774 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -616.853622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.853622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913108 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.001 local terms energy: -167.275559 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.715 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.736594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113668 (E_RNA) where: Base-Base interactions energy: -450.423 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.280 local terms energy: -150.409934 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.554 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.726974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056474 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.239 local terms energy: -145.649698 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.393 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.729721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842248 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.000 local terms energy: -147.297379 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.018 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -541.227031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831820 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.460 local terms energy: -142.930106 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -40.811 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -538.995991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366904 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -157.154 Base-Backbone interact. energy: 1.313 local terms energy: -130.273568 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -41.483 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -542.817945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485232 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -152.350 Base-Backbone interact. energy: 0.116 local terms energy: -129.629471 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -509.174311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.831597 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -140.753 Base-Backbone interact. energy: -1.005 local terms energy: -139.495859 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -499.161560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413522 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.592 local terms energy: -126.663341 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -617.485979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.485979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.864550 (E_RNA) where: Base-Base interactions energy: -453.406 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.002 local terms energy: -164.456559 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.767 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -609.024670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.121653 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.372 local terms energy: -165.400645 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.658940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827300 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.157 local terms energy: -157.022376 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844792 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.001 local terms energy: -147.896269 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.519 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -583.218077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482234 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.002 local terms energy: -151.492124 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -556.671736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037802 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.550 local terms energy: -138.136479 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -39.802 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -515.639179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.639179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573246 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.271 local terms energy: -120.708129 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -529.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232284 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -154.691 Base-Backbone interact. energy: 2.737 local terms energy: -128.647048 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -522.908660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634958 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.326 local terms energy: -131.905742 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -40.227 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -505.937247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.443121 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -146.248 Base-Backbone interact. energy: 2.479 local terms energy: -125.671717 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.203 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.044506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292247 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.285 local terms energy: -160.869147 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -605.207067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674107 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.061 local terms energy: -165.777024 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.883 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: 204 Temperature: 1.000000 Total energy: -599.762060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861856 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.046 local terms energy: -160.482639 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -595.893253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108870 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.004 local terms energy: -154.324439 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -591.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353967 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.123 local terms energy: -152.259385 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -553.029086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573780 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -153.916 Base-Backbone interact. energy: -1.043 local terms energy: -138.818060 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -41.025 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: 204 Temperature: 1.200000 Total energy: -555.396178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571429 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.378 local terms energy: -144.093734 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.755 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -509.817549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.493200 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -143.641 Base-Backbone interact. energy: 2.992 local terms energy: -128.406177 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -517.997576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342664 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -149.845 Base-Backbone interact. energy: 0.886 local terms energy: -124.836234 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -515.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146471 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.889 local terms energy: -136.923058 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -40.319 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564651 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.003 local terms energy: -162.521112 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.894945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307570 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.123 local terms energy: -160.556699 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -602.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340187 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.041 local terms energy: -162.585530 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -596.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222541 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.277157 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -48.685 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -588.049108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419488 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.578 local terms energy: -150.608975 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -552.210798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.210798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735936 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -152.639 Base-Backbone interact. energy: 3.905 local terms energy: -143.136357 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -544.119844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546738 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -158.656 Base-Backbone interact. energy: 0.119 local terms energy: -134.105169 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.531 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -527.545022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.246693 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -144.878 Base-Backbone interact. energy: 0.853 local terms energy: -132.077319 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -485.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.426450 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -138.643 Base-Backbone interact. energy: 2.344 local terms energy: -133.436793 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -505.802103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031016 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -142.702 Base-Backbone interact. energy: 0.080 local terms energy: -123.660415 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -619.191198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.191198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.562449 (E_RNA) where: Base-Base interactions energy: -455.979 where: short stacking energy: -179.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.582660 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -612.198028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470514 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.002 local terms energy: -171.216606 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.428 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: 206 Temperature: 1.000000 Total energy: -608.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469188 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.042 local terms energy: -171.900583 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.916 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -592.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530064 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.042 local terms energy: -157.679484 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.492 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -587.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170478 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.000 local terms energy: -153.873156 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -546.545236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838592 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -153.466 Base-Backbone interact. energy: 1.500 local terms energy: -144.480106 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.293 (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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -543.533044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152601 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.037 local terms energy: -138.607818 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -547.181207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312914 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.111 local terms energy: -141.174488 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -525.178760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.178760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693186 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -149.368 Base-Backbone interact. energy: 4.049 local terms energy: -128.883872 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -507.159791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616509 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.007 local terms energy: -134.658071 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.540643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.540643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040199 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.003 local terms energy: -162.819374 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.629 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: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.903393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287907 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -161.668080 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.527 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -602.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395076 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -162.496960 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -592.143974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367431 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.041 local terms energy: -162.016962 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.298 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -572.905087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224003 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.281 local terms energy: -136.322518 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -549.835770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286993 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.997 local terms energy: -129.685737 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -534.990002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342147 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -149.898 Base-Backbone interact. energy: -1.494 local terms energy: -137.600082 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.045 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -527.038832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.038832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420542 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.052 local terms energy: -140.197845 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.382 (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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -538.725163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625917 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -149.353 Base-Backbone interact. energy: 1.217 local terms energy: -138.316141 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -528.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924875 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.104 local terms energy: -132.046874 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.805492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029450 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -166.224471 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -609.827660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.827660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.898862 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.000 local terms energy: -170.472123 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -604.052418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179383 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.122 local terms energy: -164.318438 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -595.540175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881156 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.211 local terms energy: -157.336037 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -576.911630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970276 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.865 local terms energy: -150.369511 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -568.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843217 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.211 local terms energy: -155.332281 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -540.551219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307806 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -150.842 Base-Backbone interact. energy: 1.667 local terms energy: -136.337928 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.767 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -524.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.070627 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -140.608 Base-Backbone interact. energy: 0.452 local terms energy: -141.427048 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -549.615901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079556 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.013 local terms energy: -145.156302 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -513.806579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584788 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -154.128 Base-Backbone interact. energy: 0.183 local terms energy: -128.870829 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.294230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456339 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.002 local terms energy: -160.681270 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -47.598 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: 209 Temperature: 0.950000 Total energy: -616.626964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.626964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.700977 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.018 local terms energy: -168.928635 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.509946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817551 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.347084 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -578.273340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306822 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.167 local terms energy: -150.803717 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -598.291482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600644 (E_RNA) where: Base-Base interactions energy: -451.619 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.001 local terms energy: -146.980053 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -547.115179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656057 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.619 local terms energy: -139.986747 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -548.048333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617092 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -151.427 Base-Backbone interact. energy: 2.336 local terms energy: -143.348244 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.606 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -562.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132142 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -143.604235 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -525.434782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.137198 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -148.505 Base-Backbone interact. energy: 1.725 local terms energy: -131.464244 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -510.182054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.182054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165250 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.729 local terms energy: -131.505973 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.983 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -638.176699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.176699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.517078 (E_RNA) where: Base-Base interactions energy: -459.421 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.123 local terms energy: -178.973327 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -53.098 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -605.930945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240326 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.122 local terms energy: -153.868516 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.657178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031943 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.308 local terms energy: -152.795414 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -592.978911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071450 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -151.619006 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -45.498 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -590.443091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535349 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.053 local terms energy: -157.790724 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.599 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -541.494621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076036 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.600 local terms energy: -138.075913 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -570.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506751 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.003 local terms energy: -144.695567 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -544.410055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983975 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -153.365 Base-Backbone interact. energy: 2.969 local terms energy: -135.176648 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -518.081272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153648 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -144.826 Base-Backbone interact. energy: 0.089 local terms energy: -134.592718 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -511.911440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330876 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -143.646 Base-Backbone interact. energy: 4.094 local terms energy: -136.569181 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.419 (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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -617.222425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.590883 (E_RNA) where: Base-Base interactions energy: -452.711 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.122 local terms energy: -164.757751 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -606.519787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608932 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.212 local terms energy: -159.327017 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -590.264203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446830 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.628 local terms energy: -152.063999 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.183 (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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -594.215040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583095 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -154.791374 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -593.830557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121256 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.240 local terms energy: -151.946226 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -580.226704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477122 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.006 local terms energy: -148.795324 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -528.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631308 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -144.992 Base-Backbone interact. energy: 2.499 local terms energy: -146.105910 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.291 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -527.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960263 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -157.198 Base-Backbone interact. energy: 0.258 local terms energy: -119.336947 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -522.533531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.533531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411294 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -138.209 Base-Backbone interact. energy: 2.247 local terms energy: -152.706576 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -503.819278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965909 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.159 local terms energy: -126.323086 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -617.264680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.264680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.722899 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -180.425 Base-Backbone interact. energy: -0.123 local terms energy: -164.746899 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824236 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.280 local terms energy: -156.080511 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.011 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: 212 Temperature: 1.000000 Total energy: -595.531306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728656 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.005 local terms energy: -156.662208 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.193204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654736 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.001 local terms energy: -153.035003 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.509 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -592.026590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180285 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.017043 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -50.901 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: 212 Temperature: 1.150000 Total energy: -579.999625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328966 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.158 local terms energy: -146.653750 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -545.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371687 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -159.547 Base-Backbone interact. energy: 3.051 local terms energy: -141.963700 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -521.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072454 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -146.958 Base-Backbone interact. energy: 1.694 local terms energy: -131.467010 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.919 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -511.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719875 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -145.680 Base-Backbone interact. energy: 1.187 local terms energy: -128.116543 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -504.657642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031055 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -147.935 Base-Backbone interact. energy: 1.016 local terms energy: -116.428335 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.993 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -612.859499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.859499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904950 (E_RNA) where: Base-Base interactions energy: -451.089 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.001 local terms energy: -161.815191 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.504 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.523667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866379 (E_RNA) where: Base-Base interactions energy: -449.878 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.006 local terms energy: -156.982750 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.662 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -605.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873040 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.957247 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.434 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.998784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455697 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.003 local terms energy: -158.577807 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -589.991944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046681 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.064 local terms energy: -153.927183 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159974 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.244 local terms energy: -143.612760 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.429 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -549.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634706 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -158.195 Base-Backbone interact. energy: 1.183 local terms energy: -136.667790 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.125 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -531.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870162 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -143.733 Base-Backbone interact. energy: -1.150 local terms energy: -136.798029 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -514.832771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444558 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -146.248 Base-Backbone interact. energy: 6.068 local terms energy: -139.503154 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -502.963851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.963851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489638 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -135.923 Base-Backbone interact. energy: 0.352 local terms energy: -129.686649 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -37.344 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -616.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.315556 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.001 local terms energy: -164.886038 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.804 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -606.521558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568256 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.292 local terms energy: -158.461260 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -608.791833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970823 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.041 local terms energy: -163.712763 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.700808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926197 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.002 local terms energy: -151.398576 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -591.814897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001549 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.002 local terms energy: -151.108115 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -582.234843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476493 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.045 local terms energy: -143.613872 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -534.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489072 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.044 local terms energy: -146.647721 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.578 (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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -538.493546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586426 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -152.650 Base-Backbone interact. energy: 2.254 local terms energy: -128.738766 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.706 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -517.696884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.696884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.189978 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -150.734 Base-Backbone interact. energy: 0.051 local terms energy: -128.487597 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -39.006 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -523.976324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936677 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -152.465 Base-Backbone interact. energy: 4.027 local terms energy: -135.427711 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.835212 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.000 local terms energy: -159.435480 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.417 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: -606.859855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048074 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -173.205 Base-Backbone interact. energy: -1.779 local terms energy: -157.903476 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -606.000958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568579 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.000 local terms energy: -161.985160 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.785 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -600.143386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.143386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255857 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -158.829813 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.689243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354519 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.004 local terms energy: -150.257517 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -573.152489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.152489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670049 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.015 local terms energy: -141.372059 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -536.395896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837052 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -143.173 Base-Backbone interact. energy: 2.822 local terms energy: -142.675060 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -539.814867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598658 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -149.884 Base-Backbone interact. energy: 2.399 local terms energy: -143.617848 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -39.471 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -527.556580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.250336 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -147.743 Base-Backbone interact. energy: 1.826 local terms energy: -130.334002 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -523.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.992589 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -149.605 Base-Backbone interact. energy: 5.583 local terms energy: -131.149793 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.820769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846918 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.006 local terms energy: -165.247106 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.731 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: 216 Temperature: 0.950000 Total energy: -602.005006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172423 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.000 local terms energy: -161.498566 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.877 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -600.950206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119529 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.167 local terms energy: -158.538722 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.406 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: 216 Temperature: 1.050000 Total energy: -594.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635995 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.000 local terms energy: -149.193383 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.142 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.908425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253818 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.312 local terms energy: -154.268932 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -556.220908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571982 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.183 local terms energy: -136.630345 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -543.593226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200769 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.478 local terms energy: -143.283429 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -525.183478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.183478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029724 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -153.823 Base-Backbone interact. energy: 0.307 local terms energy: -135.858092 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.562 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -519.424108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166783 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -144.921 Base-Backbone interact. energy: 4.377 local terms energy: -134.980852 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -506.863148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.863148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376067 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.556 local terms energy: -135.027325 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -613.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101499 (E_RNA) where: Base-Base interactions energy: -454.261 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.000 local terms energy: -158.839988 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -617.234525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.450610 (E_RNA) where: Base-Base interactions energy: -449.284 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.000 local terms energy: -168.338673 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -604.440577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830728 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.113 local terms energy: -159.760919 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -594.180815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410639 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.002 local terms energy: -149.176298 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -589.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791906 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.003 local terms energy: -157.206156 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -564.768803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636064 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.469 local terms energy: -139.401580 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -547.221810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577513 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -150.078 Base-Backbone interact. energy: 1.403 local terms energy: -140.885703 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.841523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444217 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -139.674 Base-Backbone interact. energy: -1.584 local terms energy: -123.538350 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -40.374 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -519.089574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477254 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -153.053 Base-Backbone interact. energy: 1.080 local terms energy: -125.736633 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -520.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688326 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -145.687 Base-Backbone interact. energy: 1.189 local terms energy: -134.404026 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -616.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.575269 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.001 local terms energy: -166.624126 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.407270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689413 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.122 local terms energy: -162.491468 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.390558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588979 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -154.427275 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.895036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094436 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.436 local terms energy: -157.361107 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.372 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -573.699817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840632 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.087 local terms energy: -138.888133 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.141 (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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -586.142285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288237 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.280 local terms energy: -152.409381 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -535.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792119 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -158.384 Base-Backbone interact. energy: 0.839 local terms energy: -131.222056 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.568 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -515.923540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163073 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.681 local terms energy: -122.701487 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -40.374 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -517.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828609 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.030 local terms energy: -128.154740 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 1.232 (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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -514.406427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866529 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.971 local terms energy: -127.988214 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -38.529 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -616.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065622 (E_RNA) where: Base-Base interactions energy: -456.714 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.043 local terms energy: -160.308785 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -594.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252649 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.213 local terms energy: -158.959824 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -46.953 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -612.109760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.619852 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.239 local terms energy: -164.510525 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.766 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: 219 Temperature: 1.050000 Total energy: -585.321370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437443 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.239 local terms energy: -148.871459 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -593.832183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981657 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.122 local terms energy: -161.918519 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.089 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: 219 Temperature: 1.150000 Total energy: -528.683115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.683115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028973 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.192 local terms energy: -136.692218 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.405773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699465 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.007 local terms energy: -146.089403 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -526.286443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.286443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740172 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -144.080 Base-Backbone interact. energy: -1.252 local terms energy: -131.537967 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -525.427253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.427253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100865 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -149.447 Base-Backbone interact. energy: -1.271 local terms energy: -136.626143 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -41.375 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -508.147746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.147746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957502 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -141.022 Base-Backbone interact. energy: 0.962 local terms energy: -128.587328 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -39.100 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -606.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361502 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.321 local terms energy: -163.185392 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.149 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.069303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282355 (E_RNA) where: Base-Base interactions energy: -455.284 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.000 local terms energy: -148.998314 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.652 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.506256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661299 (E_RNA) where: Base-Base interactions energy: -452.593 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.067539 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -592.503232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640241 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.794581 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.506790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871850 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.042 local terms energy: -152.937671 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -50.363 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -539.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565687 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.298 local terms energy: -134.701960 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.066 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -573.403285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947407 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.460 local terms energy: -142.285460 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -531.187105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014913 (E_RNA) where: Base-Base interactions energy: -404.580 where: short stacking energy: -151.599 Base-Backbone interact. energy: 3.145 local terms energy: -130.579947 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -516.101008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938824 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.319 local terms energy: -129.533083 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -495.150066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832397 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.018 local terms energy: -116.892456 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.102599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113889 (E_RNA) where: Base-Base interactions energy: -449.282 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.003 local terms energy: -160.828819 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.283518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413255 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.006 local terms energy: -152.304387 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.846 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: 221 Temperature: 1.000000 Total energy: -603.859365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029397 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.086 local terms energy: -156.115652 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -594.860175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035239 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.001 local terms energy: -162.292160 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.222 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -585.617729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984182 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.006 local terms energy: -148.357838 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -575.898642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183506 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -155.486935 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.640 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: 221 Temperature: 1.200000 Total energy: -547.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.633180 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -153.908 Base-Backbone interact. energy: -2.280 local terms energy: -137.277405 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -41.145 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -524.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554467 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -148.624 Base-Backbone interact. energy: 2.145 local terms energy: -135.093821 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -526.768522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120966 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.508 local terms energy: -125.511411 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -500.218669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.218669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321066 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.360 local terms energy: -105.278148 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056112 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.537 local terms energy: -157.653106 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.514 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.863022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077152 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.001 local terms energy: -165.864070 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.713 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -610.644758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973843 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.041 local terms energy: -163.179914 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.102 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: 222 Temperature: 1.050000 Total energy: -593.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649867 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.172 local terms energy: -153.220354 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.608 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -582.470823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330038 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.126 local terms energy: -153.043218 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.423181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702743 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.006 local terms energy: -149.881489 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.246 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -540.923162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592732 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.553 local terms energy: -134.883599 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -39.619 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -533.151389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622772 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -144.837 Base-Backbone interact. energy: 0.354 local terms energy: -131.919589 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -35.346 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -503.219345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.219345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.142448 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.396 local terms energy: -128.985009 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -504.465286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.465286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920985 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.732 local terms energy: -116.867292 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -615.042141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.042141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.204014 (E_RNA) where: Base-Base interactions energy: -452.100 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.002 local terms energy: -163.446586 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -608.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906426 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.001 local terms energy: -159.643757 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -600.117517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447075 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.002 local terms energy: -152.462769 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.963 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744304 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.165 local terms energy: -160.354084 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.739371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.351117 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.123 local terms energy: -152.375139 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -50.801 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: 223 Temperature: 1.150000 Total energy: -579.290127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358456 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.280 local terms energy: -143.501527 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.316 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -553.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668829 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -154.514 Base-Backbone interact. energy: 2.824 local terms energy: -142.477291 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.450 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -530.278010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.124229 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -145.778 Base-Backbone interact. energy: 1.668 local terms energy: -136.732024 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.496 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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -515.886248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634758 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -142.069 Base-Backbone interact. energy: 1.168 local terms energy: -124.804883 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -519.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766833 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -152.834 Base-Backbone interact. energy: 0.952 local terms energy: -128.634646 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.144 (S_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: 224 Temperature: 0.900000 Total energy: -600.540921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667886 (E_RNA) where: Base-Base interactions energy: -450.713 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.004 local terms energy: -150.101200 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.014281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144018 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.002 local terms energy: -161.773419 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.008 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -606.612777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831755 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.337303 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.292 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -586.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703928 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.009 local terms energy: -150.790461 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -591.724544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122545 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.416 local terms energy: -158.768649 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -584.989465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617313 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.576 local terms energy: -152.399173 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -526.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509925 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -149.413 Base-Backbone interact. energy: 1.566 local terms energy: -129.122443 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -511.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845620 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -139.867 Base-Backbone interact. energy: 0.394 local terms energy: -139.827069 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -519.708326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.708326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738451 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -144.834 Base-Backbone interact. energy: 0.573 local terms energy: -125.634923 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -523.267531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.137548 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.316 local terms energy: -139.444796 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.484892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.484892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829741 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.167 local terms energy: -165.083175 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.921 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -610.928693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010696 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.046044 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -603.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039488 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.418 local terms energy: -156.927951 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.090 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: 225 Temperature: 1.050000 Total energy: -586.978989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412389 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.544293 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -593.963934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567008 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.046 local terms energy: -158.115929 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -553.940636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685351 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -156.965 Base-Backbone interact. energy: 1.524 local terms energy: -143.340147 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -38.727 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -582.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930819 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.044 local terms energy: -152.040651 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.824 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -542.458682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757309 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -145.866 Base-Backbone interact. energy: 0.560 local terms energy: -133.550845 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.297 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -517.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.359986 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -146.974 Base-Backbone interact. energy: 0.668 local terms energy: -130.425028 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.732 (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: 225 Temperature: 1.350000 Total energy: -514.150398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.868192 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -149.081 Base-Backbone interact. energy: 1.700 local terms energy: -138.142089 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -37.163 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -612.562578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.907454 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.000 local terms energy: -167.490387 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -48.672 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700696 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -165.932890 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -604.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854839 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.239 local terms energy: -159.148851 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.586151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640825 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.019 local terms energy: -150.518014 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -589.486058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011778 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -163.936259 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -525.140410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.140410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.400831 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -144.365 Base-Backbone interact. energy: 2.231 local terms energy: -140.504334 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -566.265370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672913 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -149.600660 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -508.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.826904 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.433 local terms energy: -138.597194 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -505.694975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.023555 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.707 local terms energy: -137.422236 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -517.549245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.549245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592670 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -150.338 Base-Backbone interact. energy: 0.182 local terms energy: -132.647797 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -613.127166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.225089 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.518 local terms energy: -174.113244 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.736 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: 227 Temperature: 0.950000 Total energy: -609.916496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.042723 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.569403 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.208 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -601.089502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465956 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.219 local terms energy: -164.292457 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.136579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808280 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.028 local terms energy: -156.169505 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.938452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131252 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.238 local terms energy: -160.942252 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -580.927603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511594 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.123 local terms energy: -150.751266 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -532.651114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096576 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.473 local terms energy: -127.425424 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -532.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682756 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.852 local terms energy: -126.141623 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -40.669 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -500.352049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.006614 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.612 local terms energy: -128.290989 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.655 (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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -526.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.122051 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -150.871 Base-Backbone interact. energy: 1.181 local terms energy: -130.157280 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -38.974 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.240662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433798 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.004 local terms energy: -168.590622 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.342 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.939921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203511 (E_RNA) where: Base-Base interactions energy: -451.850 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.000 local terms energy: -153.353519 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.490 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -603.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952290 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.000 local terms energy: -162.662492 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.878 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -587.024146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452966 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.256 local terms energy: -152.509616 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.360 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: 228 Temperature: 1.100000 Total energy: -588.037222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360110 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.495 local terms energy: -149.212211 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -587.533487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818163 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.887619 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.041 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -547.006945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.006945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637814 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.586 local terms energy: -140.501444 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.235 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -518.405051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683414 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -139.810 Base-Backbone interact. energy: -1.256 local terms energy: -120.586536 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -37.112 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -520.718067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167860 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -138.049 Base-Backbone interact. energy: 1.164 local terms energy: -131.698099 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -505.157305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.157305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995502 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.762 local terms energy: -109.357131 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -6.863 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.307 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.089996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.140661 (E_RNA) where: Base-Base interactions energy: -456.192 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.042 local terms energy: -155.906677 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -606.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321529 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.007 local terms energy: -167.366387 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.409 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.329362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531470 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.211 local terms energy: -156.526756 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.664 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.194367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374218 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -142.490298 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.104700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.104700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387419 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.205 local terms energy: -160.399703 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -586.792592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135990 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.282 local terms energy: -155.663992 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.281 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -529.572809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306419 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.263 local terms energy: -132.882056 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -528.522346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493954 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.430 local terms energy: -134.569585 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -513.784346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.059266 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -145.102 Base-Backbone interact. energy: 1.560 local terms energy: -128.321894 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -492.145224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486530 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.843 local terms energy: -140.746816 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.128180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131104 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.042 local terms energy: -164.440867 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -605.075877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281490 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.122 local terms energy: -162.750071 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.208 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -594.256881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379676 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.212 local terms energy: -154.706119 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -601.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114350 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.239 local terms energy: -157.479029 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.546 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.881554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179138 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.396357 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -578.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226825 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.000 local terms energy: -148.466223 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -47.738 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -542.770898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143352 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -147.642 Base-Backbone interact. energy: 0.848 local terms energy: -134.445811 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -520.590924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990610 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.479 local terms energy: -129.012091 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -503.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784039 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.364 local terms energy: -125.313254 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -494.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.615980 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -139.580 Base-Backbone interact. energy: 1.412 local terms energy: -118.165881 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.078246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514686 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.011 local terms energy: -172.097335 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.808 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.242094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553486 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.494982 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -610.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692090 (E_RNA) where: Base-Base interactions energy: -451.632 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.197 local terms energy: -158.862391 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -587.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307288 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.005 local terms energy: -154.795901 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.510 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -587.969875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162927 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.065824 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -581.544955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947108 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.633753 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -537.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406673 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -145.763 Base-Backbone interact. energy: 0.719 local terms energy: -132.076053 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -39.833 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570667 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.106 local terms energy: -134.914019 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.939 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -529.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548161 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -150.825 Base-Backbone interact. energy: 0.449 local terms energy: -127.897359 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -505.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250667 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -146.458 Base-Backbone interact. energy: 0.456 local terms energy: -116.962058 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -619.312600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.312600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.373380 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.211 local terms energy: -167.053620 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.453891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900505 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.692 local terms energy: -160.443296 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -607.543088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.543088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821310 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.122 local terms energy: -162.133416 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.249 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -592.641439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070645 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.313 local terms energy: -151.789422 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.493 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.767413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069104 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.240 local terms energy: -153.666683 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.877 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -584.110727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282589 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -153.241404 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -525.046486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850559 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -145.888 Base-Backbone interact. energy: -2.094 local terms energy: -123.672075 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -40.839 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -541.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.253188 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -157.604 Base-Backbone interact. energy: 0.076 local terms energy: -136.202652 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -41.526 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -529.676589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.181885 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -147.688 Base-Backbone interact. energy: 0.273 local terms energy: -135.413094 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -41.738 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -503.653604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680111 (E_RNA) where: Base-Base interactions energy: -370.955 where: short stacking energy: -137.617 Base-Backbone interact. energy: 1.256 local terms energy: -134.980981 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -610.971011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116934 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.002 local terms energy: -164.378487 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.233724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393939 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.165 local terms energy: -151.033698 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.259156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778943 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.002 local terms energy: -152.450422 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -599.048779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225169 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.002 local terms energy: -158.971720 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -581.924636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168100 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.002 local terms energy: -142.265271 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -578.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049043 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.002 local terms energy: -143.088754 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -518.285520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.285520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372457 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.571 local terms energy: -131.996537 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -537.073365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.073365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361445 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.378 local terms energy: -134.532055 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -39.415 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -518.943970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889299 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -156.689 Base-Backbone interact. energy: 3.388 local terms energy: -120.121600 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.500 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -506.123189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.253798 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.158 local terms energy: -127.411940 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -624.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.607770 (E_RNA) where: Base-Base interactions energy: -458.271 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.041 local terms energy: -166.294964 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.851 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -613.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.000382 (E_RNA) where: Base-Base interactions energy: -450.588 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.123 local terms energy: -163.289443 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.502 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -607.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498031 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.157 local terms energy: -161.762985 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.653048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700476 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.000 local terms energy: -156.404855 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.685 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.719615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348146 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.890 local terms energy: -151.887210 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -571.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949757 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.217 local terms energy: -139.660059 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -537.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554339 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -145.570 Base-Backbone interact. energy: 2.941 local terms energy: -144.738001 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -39.683 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -524.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054661 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.293 local terms energy: -135.238578 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.785176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073575 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -143.581 Base-Backbone interact. energy: -1.386 local terms energy: -126.620345 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -520.751469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336242 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -144.638 Base-Backbone interact. energy: 1.128 local terms energy: -133.587908 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.684922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.826730 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.041 local terms energy: -162.021172 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.830145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.168807 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.003 local terms energy: -161.204770 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.263 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: 235 Temperature: 1.000000 Total energy: -610.950650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035180 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.665141 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.754 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -603.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504621 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.002 local terms energy: -163.963237 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.830088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114900 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.042 local terms energy: -146.940313 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -575.777643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.235679 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -140.335622 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.301 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -525.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.149460 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -141.371 Base-Backbone interact. energy: 6.486 local terms energy: -138.269188 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.276 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -520.687353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.687353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711734 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -149.111 Base-Backbone interact. energy: 3.341 local terms energy: -136.997302 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -537.850376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508999 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -156.418 Base-Backbone interact. energy: 1.717 local terms energy: -134.608996 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -41.693 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: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -511.273319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404921 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -141.293 Base-Backbone interact. energy: 1.591 local terms energy: -138.913533 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -36.736 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -615.159989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.159989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.457247 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.000 local terms energy: -164.866888 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -607.106256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263536 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.019 local terms energy: -158.208421 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731876 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.012 local terms energy: -156.391812 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.933 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -597.554457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613266 (E_RNA) where: Base-Base interactions energy: -448.216 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.001 local terms energy: -149.395896 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -47.993 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: 236 Temperature: 1.100000 Total energy: -591.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168031 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.073 local terms energy: -156.317112 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.785396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962516 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.112 local terms energy: -146.747037 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -529.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.114612 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -148.853 Base-Backbone interact. energy: 1.831 local terms energy: -139.918252 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -39.146 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -526.716000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248072 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.356 local terms energy: -123.952713 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -513.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942405 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.089 local terms energy: -128.324238 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -37.188 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -520.056588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798698 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -154.892 Base-Backbone interact. energy: 8.352 local terms energy: -130.344094 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -604.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.249000 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.016 local terms energy: -158.368971 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.959 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -613.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978764 (E_RNA) where: Base-Base interactions energy: -453.934 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.001 local terms energy: -160.043292 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -609.249586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.249586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436758 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.122 local terms energy: -165.647794 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -603.735277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886327 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.018 local terms energy: -158.690752 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -593.541590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023705 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.000 local terms energy: -163.097591 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -573.865641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362309 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.002 local terms energy: -147.484073 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -537.189118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391289 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -146.095 Base-Backbone interact. energy: 0.030 local terms energy: -139.550317 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -534.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671859 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -145.496 Base-Backbone interact. energy: 3.159 local terms energy: -137.926614 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -525.355564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.355564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742582 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -137.332 Base-Backbone interact. energy: 1.282 local terms energy: -129.665335 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -525.419338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.427569 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -152.227 Base-Backbone interact. energy: 0.375 local terms energy: -132.016457 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220984 (E_RNA) where: Base-Base interactions energy: -453.183 where: short stacking energy: -177.712 Base-Backbone interact. energy: -0.122 local terms energy: -158.915635 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.486 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -608.332780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590710 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.000 local terms energy: -164.447844 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.073232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557491 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.188 local terms energy: -159.261666 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.752 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -603.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078047 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.002 local terms energy: -164.776694 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.489 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -594.397409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727554 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.390878 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.910 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -584.496530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650232 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.123 local terms energy: -154.727735 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -522.481966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.208925 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -143.387 Base-Backbone interact. energy: 0.906 local terms energy: -134.471867 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -534.027193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011957 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -147.536 Base-Backbone interact. energy: -1.503 local terms energy: -138.934855 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -519.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.631853 (E_RNA) where: Base-Base interactions energy: -388.279 where: short stacking energy: -151.116 Base-Backbone interact. energy: 0.466 local terms energy: -133.819511 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -488.099297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.099297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695609 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -145.245 Base-Backbone interact. energy: 3.557 local terms energy: -120.489926 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -620.803290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.149137 (E_RNA) where: Base-Base interactions energy: -455.440 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.000 local terms energy: -165.708531 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -611.189792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437652 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.079 local terms energy: -166.453908 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -604.289810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466892 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.008 local terms energy: -161.641471 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -600.355544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841994 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -167.809748 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.711131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751697 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.002 local terms energy: -160.715131 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.103 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -582.336970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583809 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.002 local terms energy: -155.735710 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.060 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -533.141270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711666 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.606 local terms energy: -135.821923 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.968 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.590147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297524 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.460 local terms energy: -134.590698 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -38.946 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -528.148499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599330 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.545 local terms energy: -136.725078 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.638 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -502.780161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.780161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.375936 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -145.082 Base-Backbone interact. energy: 2.111 local terms energy: -121.610194 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -617.143657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.143657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186838 (E_RNA) where: Base-Base interactions energy: -454.173 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.001 local terms energy: -163.012571 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.561365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725201 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.002 local terms energy: -156.361830 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.118004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311414 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.314 local terms energy: -157.605435 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.259625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398897 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.007 local terms energy: -156.538149 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -579.073005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698325 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.656 local terms energy: -151.800926 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -577.085658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140890 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.361 local terms energy: -143.352207 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.979 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -550.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138214 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -150.464 Base-Backbone interact. energy: 1.508 local terms energy: -145.902306 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.955 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -543.277960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685544 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -146.981 Base-Backbone interact. energy: 2.623 local terms energy: -140.074396 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -521.033898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164794 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.311 local terms energy: -120.420465 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.237 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -504.447042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869421 (E_RNA) where: Base-Base interactions energy: -380.594 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.441 local terms energy: -123.834458 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -619.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.740305 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.256785 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -605.611541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.782193 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.000 local terms energy: -162.291248 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -588.452876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648091 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.920769 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.455 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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -592.996384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145966 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.840425 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223031 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -145.931426 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.509 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.352979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727195 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.046 local terms energy: -147.580949 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -539.346056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955719 (E_RNA) where: Base-Base interactions energy: -398.022 where: short stacking energy: -153.022 Base-Backbone interact. energy: 3.302 local terms energy: -145.235319 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -535.654183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.654183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605994 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -146.146 Base-Backbone interact. energy: 2.235 local terms energy: -140.057531 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.300906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738805 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.095 local terms energy: -132.478712 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -486.289973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902974 (E_RNA) where: Base-Base interactions energy: -361.412 where: short stacking energy: -138.670 Base-Backbone interact. energy: 0.480 local terms energy: -126.925550 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -630.891287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.891287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.893545 (E_RNA) where: Base-Base interactions energy: -458.869 where: short stacking energy: -180.919 Base-Backbone interact. energy: -0.168 local terms energy: -171.856711 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -609.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743144 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.244 local terms energy: -165.985625 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.161804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082963 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.002 local terms energy: -160.314986 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.793334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327948 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.788 local terms energy: -161.225400 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -581.414369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761166 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.006 local terms energy: -148.458883 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.947136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475043 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.016 local terms energy: -145.529539 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.140 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -537.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450776 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.651 local terms energy: -136.743727 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -41.485 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -540.647444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258338 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -151.613 Base-Backbone interact. energy: 2.129 local terms energy: -151.133418 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.525 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -528.658307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.052015 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -153.134 Base-Backbone interact. energy: 4.042 local terms energy: -123.316448 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.516 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -481.980307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.980307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685121 (E_RNA) where: Base-Base interactions energy: -355.985 where: short stacking energy: -134.645 Base-Backbone interact. energy: 2.595 local terms energy: -130.294988 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -616.146640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.146640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.529867 (E_RNA) where: Base-Base interactions energy: -452.440 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.000 local terms energy: -164.089103 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.238 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -608.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484935 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.001 local terms energy: -163.990365 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -601.274461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.274461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406079 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.003 local terms energy: -156.768297 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.931944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076710 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.110 local terms energy: -150.803032 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -584.054522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407418 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.156 local terms energy: -155.741283 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466692 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -138.910469 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -541.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.646980 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.841 local terms energy: -135.644045 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -40.363 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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -528.794585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.794585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482705 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.533 local terms energy: -130.113338 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -535.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859229 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -147.391 Base-Backbone interact. energy: 2.094 local terms energy: -138.348039 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -41.762 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -497.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.807321 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.512 local terms energy: -114.319450 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -621.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.338059 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.001 local terms energy: -167.768271 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -611.286089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422043 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.157 local terms energy: -163.768471 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -601.462841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627193 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.437339 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.347512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974080 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.003 local terms energy: -164.385886 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -591.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677451 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.024388 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.372 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: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -583.370691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579793 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.052335 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -546.512037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409394 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -154.451 Base-Backbone interact. energy: 2.075 local terms energy: -144.478386 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -42.494 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.456122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.634937 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -144.376 Base-Backbone interact. energy: 2.273 local terms energy: -134.633109 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 3.179 (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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -520.006594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653925 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.615 local terms energy: -135.755141 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -39.694 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -486.569648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239424 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.715 local terms energy: -112.542981 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -616.085659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.085659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364521 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.005 local terms energy: -164.620489 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -613.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261542 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.632 local terms energy: -165.186033 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -600.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209181 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.003 local terms energy: -154.536877 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.054 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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.821843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218427 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.006 local terms energy: -143.583172 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -587.874517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118705 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.843269 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -544.507960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.819569 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -149.790 Base-Backbone interact. energy: 1.077 local terms energy: -142.072116 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.358 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: 245 Temperature: 1.200000 Total energy: -573.571088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711525 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.000 local terms energy: -138.768628 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -47.060 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -508.524615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985007 (E_RNA) where: Base-Base interactions energy: -390.236 where: short stacking energy: -148.059 Base-Backbone interact. energy: 0.677 local terms energy: -119.425544 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -38.510 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -507.250450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.250450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058008 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -144.160 Base-Backbone interact. energy: 0.096 local terms energy: -126.175019 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -495.473958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.514607 (E_RNA) where: Base-Base interactions energy: -371.789 where: short stacking energy: -134.645 Base-Backbone interact. energy: 4.296 local terms energy: -129.022109 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.769932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.769932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088499 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.001 local terms energy: -161.195174 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.663681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.663681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873947 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.284 local terms energy: -163.777797 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.743 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -605.313008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540785 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.054 local terms energy: -168.832473 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.291 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -595.613239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801524 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.048 local terms energy: -157.385919 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.276568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666213 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.244 local terms energy: -145.809679 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -545.594532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817453 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.555 local terms energy: -143.480771 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -41.068 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -577.971341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371313 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.017 local terms energy: -139.397003 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -517.775529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.870055 (E_RNA) where: Base-Base interactions energy: -387.937 where: short stacking energy: -143.912 Base-Backbone interact. energy: -1.037 local terms energy: -134.896157 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -515.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585292 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.894 local terms energy: -129.744624 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -504.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.911020 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -145.051 Base-Backbone interact. energy: 2.561 local terms energy: -120.879719 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -37.963 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -616.124475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.124475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199749 (E_RNA) where: Base-Base interactions energy: -452.069 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.001 local terms energy: -164.130253 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.676 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -608.829608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310569 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.005 local terms energy: -161.573681 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -596.197360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528784 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -153.446411 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -601.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149318 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.128 local terms energy: -166.979998 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.462 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.428394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677378 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.003 local terms energy: -159.572774 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -574.636400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052466 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.874035 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -543.721454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223562 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.107 local terms energy: -144.230915 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -530.698667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249791 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.233 local terms energy: -145.007485 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -500.950313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.852678 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -140.886 Base-Backbone interact. energy: 0.799 local terms energy: -128.658964 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -522.561512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.561512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.114408 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -149.630 Base-Backbone interact. energy: 1.716 local terms energy: -120.150579 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.671 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -619.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.072356 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.004 local terms energy: -170.085901 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -607.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382714 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -175.227 Base-Backbone interact. energy: 1.402 local terms energy: -160.893815 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.924496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214937 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.225 local terms energy: -156.461594 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.163545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355321 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.270 local terms energy: -158.269535 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -593.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797447 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -154.317817 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -588.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924930 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -158.620512 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -537.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828884 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.293 local terms energy: -128.624883 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -527.157428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231533 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -149.928 Base-Backbone interact. energy: -1.573 local terms energy: -143.248169 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -508.234456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942355 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.241 local terms energy: -128.254202 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -487.594148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.645640 (E_RNA) where: Base-Base interactions energy: -357.122 where: short stacking energy: -129.021 Base-Backbone interact. energy: 2.142 local terms energy: -133.665467 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -616.985813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084278 (E_RNA) where: Base-Base interactions energy: -454.804 where: short stacking energy: -177.227 Base-Backbone interact. energy: -0.042 local terms energy: -162.238535 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -608.655064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802591 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.005 local terms energy: -165.027343 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.014133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242421 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.241 local terms energy: -153.428518 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -595.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797308 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.000 local terms energy: -155.675899 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.585 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -598.768587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056412 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -167.975191 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -587.600233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673183 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.001 local terms energy: -154.606878 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -545.358433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971238 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -154.036 Base-Backbone interact. energy: 0.173 local terms energy: -142.267783 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -524.005003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.005003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.427382 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -148.679 Base-Backbone interact. energy: 0.813 local terms energy: -125.393074 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -513.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167420 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -140.785 Base-Backbone interact. energy: 2.345 local terms energy: -123.958787 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -490.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.486036 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -131.611 Base-Backbone interact. energy: 2.342 local terms energy: -127.631140 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -39.869 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -621.621297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.621297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.735888 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.000 local terms energy: -169.838762 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.814 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: 250 Temperature: 0.950000 Total energy: -608.618517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836031 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.004 local terms energy: -166.354597 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -603.872203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049783 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.224 local terms energy: -160.368601 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.133670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.133670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774434 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.003 local terms energy: -150.064972 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -578.785725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898473 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.003 local terms energy: -148.332763 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -45.962 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: 250 Temperature: 1.150000 Total energy: -596.975942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423354 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -176.790 Base-Backbone interact. energy: -0.001 local terms energy: -158.012488 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -538.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607125 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -154.359 Base-Backbone interact. energy: 1.524 local terms energy: -137.607261 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -529.570755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011328 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -148.683 Base-Backbone interact. energy: 2.043 local terms energy: -134.047827 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.462 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: 250 Temperature: 1.300000 Total energy: -504.122007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866540 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -133.869 Base-Backbone interact. energy: 0.360 local terms energy: -134.632218 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -505.479178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.782497 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -144.975 Base-Backbone interact. energy: -1.679 local terms energy: -113.172423 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -621.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.033494 (E_RNA) where: Base-Base interactions energy: -452.666 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.001 local terms energy: -169.366876 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.900 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -608.609610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814801 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.013 local terms energy: -162.043834 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -611.226800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.226800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285044 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.042 local terms energy: -168.113233 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.920 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -594.248503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575652 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.240 local terms energy: -157.204020 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.085 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: 251 Temperature: 1.100000 Total energy: -580.425531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905931 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.003 local terms energy: -145.309998 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -47.824 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: 251 Temperature: 1.150000 Total energy: -581.426989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817843 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -149.450124 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -51.503 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -556.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275413 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.630 local terms energy: -139.101990 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -509.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503610 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.470 local terms energy: -128.508603 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.901 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -509.246470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802492 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.326 local terms energy: -133.089536 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -37.764 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -493.792765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784451 (E_RNA) where: Base-Base interactions energy: -369.678 where: short stacking energy: -137.632 Base-Backbone interact. energy: 2.319 local terms energy: -128.425269 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.992 (S_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: 252 Temperature: 0.900000 Total energy: -610.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503108 (E_RNA) where: Base-Base interactions energy: -443.706 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.056 local terms energy: -166.740965 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -609.282075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.543817 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -177.109 Base-Backbone interact. energy: -0.292 local terms energy: -156.847045 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.376 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.394700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613348 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.001 local terms energy: -164.399970 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.251 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -604.081056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175637 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.005 local terms energy: -164.304891 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.788 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407450 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.002 local terms energy: -159.079359 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -578.975669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541720 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.052 local terms energy: -147.623931 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -514.615100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.615100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023633 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.384 local terms energy: -144.268608 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -531.479160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995693 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -144.694 Base-Backbone interact. energy: -1.193 local terms energy: -127.998627 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.033 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: 252 Temperature: 1.300000 Total energy: -492.141593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.141593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183245 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.038 local terms energy: -129.877530 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -501.615181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.580501 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.288 local terms energy: -124.510745 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.651896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808126 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.017 local terms energy: -163.815461 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -48.134 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -609.788757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.788757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232370 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.001 local terms energy: -162.476310 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.323 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -603.457465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647932 (E_RNA) where: Base-Base interactions energy: -450.591 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.010 local terms energy: -156.794785 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -601.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.287135 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.001 local terms energy: -158.238902 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -589.007695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223271 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.370 local terms energy: -149.182181 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.962 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370600 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -148.170256 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -524.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774893 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -148.068 Base-Backbone interact. energy: 3.828 local terms energy: -138.014464 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -530.869466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.869466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.608353 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -146.897 Base-Backbone interact. energy: 0.163 local terms energy: -137.954074 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.249 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -506.895487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.820694 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.113 local terms energy: -129.830164 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -38.603 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -517.439393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.439393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225695 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -142.810 Base-Backbone interact. energy: 0.654 local terms energy: -134.026755 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -614.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367101 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.280 local terms energy: -160.728579 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -606.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117473 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.142 local terms energy: -160.898929 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -608.900330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.900330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319955 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.679655 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.845 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -600.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799891 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.575 local terms energy: -157.658696 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -598.834967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.834967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318109 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.866 local terms energy: -159.693641 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.094 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -567.730007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350597 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.156 local terms energy: -144.186564 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -533.034789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351200 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -149.363 Base-Backbone interact. energy: 2.901 local terms energy: -141.819312 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -527.762095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531274 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.223 local terms energy: -140.763701 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -542.238870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103318 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -151.831 Base-Backbone interact. energy: -1.252 local terms energy: -136.127409 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -497.221252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183571 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -136.285 Base-Backbone interact. energy: 0.196 local terms energy: -118.030969 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 1.962 (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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.641885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.641885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798226 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.001 local terms energy: -164.835301 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.762 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -609.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469188 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.280 local terms energy: -158.798034 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -599.422742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650270 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.123 local terms energy: -153.545687 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.428 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.261259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.261259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516307 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.003 local terms energy: -148.537887 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.664 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -589.838923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148584 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.006 local terms energy: -147.183544 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -530.578415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.024203 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -144.321 Base-Backbone interact. energy: 3.715 local terms energy: -140.530589 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430276 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.002 local terms energy: -138.912726 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.369 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -512.702213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.702213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473411 (E_RNA) where: Base-Base interactions energy: -378.873 where: short stacking energy: -144.401 Base-Backbone interact. energy: -1.615 local terms energy: -133.985065 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -525.547504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235552 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.485 local terms energy: -134.771202 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.342 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -501.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.323317 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.051 local terms energy: -131.098775 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -615.753587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.753587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999647 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.041 local terms energy: -169.898787 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.676 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -610.980746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.980746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989474 (E_RNA) where: Base-Base interactions energy: -457.368 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.293 local terms energy: -153.327854 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.719 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -603.732925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019054 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.042 local terms energy: -159.546190 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.665 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: 256 Temperature: 1.050000 Total energy: -600.295616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.295616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555995 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.454590 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.718679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162876 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.445 local terms energy: -147.316451 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -558.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746966 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.007 local terms energy: -145.462136 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -573.551704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131409 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.000 local terms energy: -156.450003 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -523.494576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.501078 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.938 local terms energy: -137.317777 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.783 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -489.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.458568 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -136.091 Base-Backbone interact. energy: 0.810 local terms energy: -115.377537 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -511.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680346 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.471 local terms energy: -130.284045 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.575 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -626.527073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.527073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.896851 (E_RNA) where: Base-Base interactions energy: -453.408 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.001 local terms energy: -173.487516 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.010 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -606.217285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.447885 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.122 local terms energy: -158.585098 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -604.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087286 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.004 local terms energy: -158.913355 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.042 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.526814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257442 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.076720 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.731 (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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -586.718203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003628 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -151.978421 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -48.228 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.381901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524652 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -147.338536 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.185 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -556.348257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718692 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -159.169 Base-Backbone interact. energy: 7.990 local terms energy: -145.369001 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -512.740924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.740924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869337 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -143.782 Base-Backbone interact. energy: 0.590 local terms energy: -128.945405 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -504.243583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400120 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.304 local terms energy: -124.880234 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 1.157 (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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -523.491972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147884 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -144.506 Base-Backbone interact. energy: 2.365 local terms energy: -132.832653 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -38.935 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -616.245674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474346 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.123 local terms energy: -175.600168 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -609.419947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102149 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.000 local terms energy: -164.458506 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.709943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846731 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -162.585005 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.713 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -580.795226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898014 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.632 local terms energy: -143.547546 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.114595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464567 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -141.626668 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -590.187921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410087 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.305 local terms energy: -161.754670 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.299 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -536.361792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.361792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527026 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.389 local terms energy: -138.147652 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -518.660634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.660634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.931514 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -151.021 Base-Backbone interact. energy: 1.747 local terms energy: -130.095461 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -523.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.618783 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -150.125 Base-Backbone interact. energy: 2.737 local terms energy: -121.944495 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -40.414 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: 258 Temperature: 1.350000 Total energy: -489.205995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.205995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091050 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.411 local terms energy: -126.434033 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -619.712578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.712578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.292585 (E_RNA) where: Base-Base interactions energy: -456.449 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.324 local terms energy: -163.763122 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.433383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851564 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.002 local terms energy: -156.000694 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.165 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: 259 Temperature: 1.000000 Total energy: -610.719070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.022960 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.043 local terms energy: -167.202304 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -597.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033957 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.280 local terms energy: -155.853119 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -586.250114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465980 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.004 local terms energy: -150.752876 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -578.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668486 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.002 local terms energy: -143.135682 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -48.307 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -539.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771416 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.529 local terms energy: -137.729612 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -529.423602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875905 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -152.582 Base-Backbone interact. energy: 1.362 local terms energy: -134.644793 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.314 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -504.511373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734954 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -150.208 Base-Backbone interact. energy: 2.025 local terms energy: -112.174569 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -38.492 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: 259 Temperature: 1.350000 Total energy: -499.064881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027268 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -134.261 Base-Backbone interact. energy: 0.711 local terms energy: -129.207095 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 1.962 (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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -623.610069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.610069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684335 (E_RNA) where: Base-Base interactions energy: -453.237 where: short stacking energy: -178.154 Base-Backbone interact. energy: -0.285 local terms energy: -170.162610 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -611.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804607 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.166 local terms energy: -166.596489 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -598.446790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967110 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.006 local terms energy: -153.159468 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -592.920228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312678 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.353 local terms energy: -159.308098 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -51.589 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.970691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071576 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -170.382 Base-Backbone interact. energy: 0.563 local terms energy: -147.040208 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -576.384988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604869 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.006 local terms energy: -150.831181 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -536.175209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.175209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245645 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -147.173 Base-Backbone interact. energy: 2.652 local terms energy: -137.459611 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.454 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -527.558186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031537 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -149.793 Base-Backbone interact. energy: 1.220 local terms energy: -127.123166 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -506.779146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112893 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -142.472 Base-Backbone interact. energy: 1.166 local terms energy: -119.434327 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -36.260 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -489.737200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.737200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570983 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -143.845 Base-Backbone interact. energy: 0.616 local terms energy: -119.828281 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -618.005617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.255439 (E_RNA) where: Base-Base interactions energy: -450.965 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.002 local terms energy: -167.288642 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -606.110288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244127 (E_RNA) where: Base-Base interactions energy: -444.982 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.004 local terms energy: -161.258736 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -607.600448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867061 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.665 local terms energy: -159.232164 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.338 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.102183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414646 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.198 local terms energy: -152.265093 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -588.736482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140178 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.011 local terms energy: -157.424212 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -571.766948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984147 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.005 local terms energy: -148.989143 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284349 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -148.683 Base-Backbone interact. energy: 1.537 local terms energy: -137.061985 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -533.462491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031584 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -145.011 Base-Backbone interact. energy: 0.015 local terms energy: -134.340046 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -517.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343233 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.028 local terms energy: -141.026805 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -486.541271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442741 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -137.309 Base-Backbone interact. energy: -1.147 local terms energy: -120.554330 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -619.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.445781 (E_RNA) where: Base-Base interactions energy: -452.850 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.004 local terms energy: -166.591769 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.404 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -611.772427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.772427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885161 (E_RNA) where: Base-Base interactions energy: -444.620 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.000 local terms energy: -167.264509 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.037 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468424 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -157.234216 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.252 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -603.154436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383444 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.001 local terms energy: -167.341019 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.778 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: 262 Temperature: 1.100000 Total energy: -585.284391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647979 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.633 local terms energy: -151.260653 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -50.224 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.154697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629849 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.295 local terms energy: -149.965929 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -537.242603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190631 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.219 local terms energy: -135.892240 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -41.020 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -533.351836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423292 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -150.334 Base-Backbone interact. energy: -1.429 local terms energy: -131.974238 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -39.148 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -512.704678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537176 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -139.189 Base-Backbone interact. energy: 0.021 local terms energy: -144.885444 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -519.868907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332858 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -153.810 Base-Backbone interact. energy: 1.081 local terms energy: -122.304545 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -609.436049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602539 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.003 local terms energy: -154.256774 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -606.927597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109354 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.433467 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -613.443081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.443081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630691 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.000 local terms energy: -171.055342 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -596.290188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442498 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.249 local terms energy: -161.659140 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -49.904 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.256140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355175 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.002 local terms energy: -151.688471 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -542.315853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746384 (E_RNA) where: Base-Base interactions energy: -399.190 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.837 local terms energy: -142.719502 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -582.259673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915315 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.174 local terms energy: -150.674350 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -517.160811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.160811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019694 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -145.663 Base-Backbone interact. energy: 1.287 local terms energy: -137.042479 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -541.130323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577778 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -157.584 Base-Backbone interact. energy: 2.964 local terms energy: -145.445850 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.334 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -519.943255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091573 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.485 local terms energy: -147.082734 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -612.583832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.583832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.001311 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.310 local terms energy: -169.085188 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.838878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494654 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.158 local terms energy: -159.676430 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -604.252607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.252607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782492 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.073 local terms energy: -159.396345 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -597.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331735 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.043 local terms energy: -165.124305 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.817 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -590.242014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431786 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.001 local terms energy: -146.801224 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.486 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -546.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135931 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -159.095 Base-Backbone interact. energy: 0.242 local terms energy: -136.490844 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -41.860 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.091919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226401 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.004 local terms energy: -148.011271 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -514.388816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.388816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.723284 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -149.493 Base-Backbone interact. energy: 4.854 local terms energy: -129.412426 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.272 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -523.537138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.537138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.390758 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.361 local terms energy: -126.741838 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -503.604561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112475 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.327 local terms energy: -124.291417 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -616.922556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084793 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.002 local terms energy: -160.377019 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.114 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: 265 Temperature: 0.950000 Total energy: -608.288310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525594 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.008 local terms energy: -163.922113 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.644 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.516798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072435 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.000 local terms energy: -153.628695 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.123 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -607.207564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560839 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.239 local terms energy: -168.709106 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -585.566391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262669 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.165 local terms energy: -150.120521 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -51.443 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -546.906868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868109 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.612 local terms energy: -144.593941 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.957 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -575.233550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041914 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.313 local terms energy: -146.367939 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -536.587215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217389 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -147.296 Base-Backbone interact. energy: 0.384 local terms energy: -132.012018 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832085 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -142.687 Base-Backbone interact. energy: -1.179 local terms energy: -126.428338 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -502.236369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.215558 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -134.680 Base-Backbone interact. energy: -1.411 local terms energy: -125.567621 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.912 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -617.005142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.005142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.230803 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.575 local terms energy: -169.442097 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.414541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609732 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.575 local terms energy: -160.405341 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -607.623681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.694647 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -178.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.855085 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.169 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -601.225608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347078 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -171.404 Base-Backbone interact. energy: -1.159 local terms energy: -160.504090 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.004 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -586.944874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319342 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.579 local terms energy: -150.144309 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -546.714744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998186 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.422 local terms energy: -128.438706 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -41.357 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -585.059686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263487 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -152.278063 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -532.186725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866878 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -151.471 Base-Backbone interact. energy: 1.555 local terms energy: -136.628554 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -533.427046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640648 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.337 local terms energy: -137.358832 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -493.713544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.776614 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -136.766 Base-Backbone interact. energy: 4.045 local terms energy: -129.758057 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -615.322482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652603 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.281 local terms energy: -168.092045 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.681957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.681957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801062 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.005 local terms energy: -158.934235 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.300 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -600.696978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973796 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.002 local terms energy: -155.800932 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.019 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -602.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888075 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.239 local terms energy: -163.226174 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -593.017158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311887 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.290 local terms energy: -158.983291 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -588.863867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980478 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.008 local terms energy: -148.104965 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -557.850907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128541 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.697 local terms energy: -143.747424 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -528.830614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321187 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -147.949 Base-Backbone interact. energy: 1.401 local terms energy: -136.850670 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -527.575928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631329 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -145.745 Base-Backbone interact. energy: 0.374 local terms energy: -136.349644 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -503.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706643 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -144.791 Base-Backbone interact. energy: 5.696 local terms energy: -129.207119 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -613.192323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346273 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.006 local terms energy: -158.569985 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260404 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.001 local terms energy: -164.507801 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.343 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -604.310798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335035 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.000 local terms energy: -164.606998 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.357 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.034702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532851 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.018 local terms energy: -162.929195 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.223397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381271 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.045 local terms energy: -159.652680 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -579.070483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534698 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -154.280743 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.417 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -539.078823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313234 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -157.388 Base-Backbone interact. energy: 1.161 local terms energy: -135.029090 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.234 (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: 268 Temperature: 1.250000 Total energy: -533.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325875 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -156.792 Base-Backbone interact. energy: 2.030 local terms energy: -127.481406 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -521.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.415971 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -152.861 Base-Backbone interact. energy: 0.311 local terms energy: -130.931967 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -38.122 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.042345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.042345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301368 (E_RNA) where: Base-Base interactions energy: -351.975 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.385 local terms energy: -129.711772 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -622.187388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.187388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.193393 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.008 local terms energy: -170.059210 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.752 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.368677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369333 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.926375 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.001 (S_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: 269 Temperature: 1.000000 Total energy: -597.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382006 (E_RNA) where: Base-Base interactions energy: -444.907 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.001 local terms energy: -152.474313 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -598.539974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906776 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.449 local terms energy: -160.552601 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.367 (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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511376 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.000 local terms energy: -157.763055 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -543.624857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881841 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -154.919 Base-Backbone interact. energy: 0.246 local terms energy: -127.295947 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -567.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672362 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -163.232 Base-Backbone interact. energy: 0.563 local terms energy: -141.648830 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -526.117636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382729 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -151.020 Base-Backbone interact. energy: 1.198 local terms energy: -133.727329 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -41.667 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -519.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.962602 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.508 local terms energy: -125.624898 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -484.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924672 (E_RNA) where: Base-Base interactions energy: -358.832 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.493 local terms energy: -130.598722 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -618.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.560148 (E_RNA) where: Base-Base interactions energy: -450.359 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.122 local terms energy: -168.078590 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.297 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -616.491809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.717305 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.590 local terms energy: -167.445958 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -604.369846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592375 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.000 local terms energy: -163.020401 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -598.471280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132691 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.241 local terms energy: -158.699700 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -593.077579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565945 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.000 local terms energy: -157.863926 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -553.586535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222700 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.442 local terms energy: -147.911567 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -40.829 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.002318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270918 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.001 local terms energy: -147.431654 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -531.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384081 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -155.234 Base-Backbone interact. energy: 5.696 local terms energy: -134.580186 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -40.002 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -505.944638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073482 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -136.390 Base-Backbone interact. energy: 2.026 local terms energy: -128.372808 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -525.922671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246247 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -143.901 Base-Backbone interact. energy: 1.784 local terms energy: -133.439278 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -615.865616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.865616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.963712 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.508469 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.303 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.173615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277811 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.836307 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -607.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880713 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.000 local terms energy: -158.258806 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -603.635644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099953 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.000 local terms energy: -166.357848 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -48.122 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.874028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161534 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.004 local terms energy: -154.971333 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -48.170 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -587.453307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590156 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.004 local terms energy: -149.047315 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -543.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116408 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -150.666 Base-Backbone interact. energy: 0.129 local terms energy: -145.354386 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -532.287534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510282 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -152.937 Base-Backbone interact. energy: 0.753 local terms energy: -123.698318 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.390 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -490.180787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.453272 (E_RNA) where: Base-Base interactions energy: -367.751 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.687 local terms energy: -128.015762 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -523.776436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.776436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025252 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -141.966 Base-Backbone interact. energy: 2.030 local terms energy: -134.285767 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.944 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.323135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922717 (E_RNA) where: Base-Base interactions energy: -450.076 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.282 local terms energy: -164.718972 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -610.100488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.100488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554562 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.216 local terms energy: -169.234687 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -608.622517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739106 (E_RNA) where: Base-Base interactions energy: -449.297 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.000 local terms energy: -160.254747 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.117 (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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -605.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181289 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.000 local terms energy: -155.383981 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.284891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959763 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.000 local terms energy: -158.160132 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.739182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457449 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.000 local terms energy: -160.013989 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.164 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -539.334811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707468 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.114 local terms energy: -137.037135 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.714 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -531.590373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287939 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -151.259 Base-Backbone interact. energy: 3.850 local terms energy: -140.945405 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -527.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195132 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.350 local terms energy: -128.999520 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -472.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.496433 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.169 local terms energy: -123.646084 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -614.619751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.619751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.781256 (E_RNA) where: Base-Base interactions energy: -454.262 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.577 local terms energy: -161.005127 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -607.092419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275429 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.123 local terms energy: -163.357584 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -606.195815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359831 (E_RNA) where: Base-Base interactions energy: -451.121 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.010 local terms energy: -155.798962 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -601.272047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.272047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530230 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.165 local terms energy: -156.169273 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -588.910727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387868 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.004 local terms energy: -163.542439 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -588.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722493 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -156.162383 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -530.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021993 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.256 local terms energy: -131.816542 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -534.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263789 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -151.779 Base-Backbone interact. energy: 2.089 local terms energy: -145.320437 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -40.724 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -542.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243404 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -154.933 Base-Backbone interact. energy: 0.176 local terms energy: -139.252055 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -480.725415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.725415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495331 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.266 local terms energy: -113.106341 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -624.062019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.062019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.275001 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.000 local terms energy: -169.383062 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155815 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.003 local terms energy: -162.675039 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -613.140850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449885 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.211 local terms energy: -169.120292 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -604.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601249 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.450 local terms energy: -161.242180 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -587.115127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278934 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.516748 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -578.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064879 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.002 local terms energy: -143.304193 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -538.004659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289074 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.413 local terms energy: -141.242627 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -41.075 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -509.786201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498238 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.164 local terms energy: -143.481122 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.712 (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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -519.174007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.174007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027448 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.801 local terms energy: -128.537609 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.853 (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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -474.910915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945715 (E_RNA) where: Base-Base interactions energy: -352.635 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.385 local terms energy: -127.926358 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 6.035 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -618.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.213578 (E_RNA) where: Base-Base interactions energy: -460.293 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.298 local terms energy: -158.622465 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -602.099369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458498 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.001 local terms energy: -161.637099 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -601.886683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212108 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.002 local terms energy: -169.094828 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -600.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867738 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -162.293631 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748599 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.008 local terms energy: -151.875316 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -548.337393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.337393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573611 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.648 local terms energy: -148.202816 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -568.883585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406567 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.009 local terms energy: -157.507825 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -508.709741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.409277 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.301 local terms energy: -132.159527 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -508.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989510 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -143.978 Base-Backbone interact. energy: 6.006 local terms energy: -139.349016 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 2.877 (S_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: 275 Temperature: 1.350000 Total energy: -497.342754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.445770 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -137.066 Base-Backbone interact. energy: 0.602 local terms energy: -123.602309 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -614.487347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788733 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.000 local terms energy: -172.015365 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -51.679 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -612.573905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.573905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.778896 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.043 local terms energy: -167.739638 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -606.034455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465916 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.003 local terms energy: -162.225407 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.575 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -597.368713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465024 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.002 local terms energy: -147.375977 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -580.578632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893683 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.038 local terms energy: -157.156480 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -533.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871138 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.149 local terms energy: -128.043814 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -522.650622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148895 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -147.049 Base-Backbone interact. energy: 2.697 local terms energy: -135.286289 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -565.744340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.744340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901438 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.589 local terms energy: -134.149113 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -524.849479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964076 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -151.642 Base-Backbone interact. energy: 3.857 local terms energy: -122.111420 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -40.752 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -502.666817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370589 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -142.603 Base-Backbone interact. energy: 0.448 local terms energy: -135.380175 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -613.376638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.376638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542571 (E_RNA) where: Base-Base interactions energy: -456.963 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.003 local terms energy: -156.576842 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -612.652035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.652035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942526 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.000 local terms energy: -170.577936 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.434 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -605.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278222 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.002 local terms energy: -162.715165 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.824960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983152 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.001 local terms energy: -154.577816 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.649 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: 277 Temperature: 1.100000 Total energy: -590.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955924 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -154.098561 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -555.946265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399149 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -155.798 Base-Backbone interact. energy: 1.382 local terms energy: -144.788632 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.542 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -531.102362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.524977 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -147.183 Base-Backbone interact. energy: 0.100 local terms energy: -148.046085 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 1.423 (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: 277 Temperature: 1.250000 Total energy: -574.739383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832108 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.003 local terms energy: -149.185693 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.087 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -529.114612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.114612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533676 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.452 local terms energy: -134.708673 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -514.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805657 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -147.939 Base-Backbone interact. energy: 1.149 local terms energy: -123.308867 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -617.033389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.033389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324994 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.003 local terms energy: -169.507842 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -610.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708428 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.002 local terms energy: -160.811463 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -608.720792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908695 (E_RNA) where: Base-Base interactions energy: -447.511 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.394936 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.603571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276680 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.609 local terms energy: -145.575967 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -592.121735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132614 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.000 local terms energy: -151.538383 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -46.136 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -541.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098950 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -150.343 Base-Backbone interact. energy: 1.899 local terms energy: -149.933206 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.548032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027319 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.040 local terms energy: -146.065045 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -518.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286193 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.833 local terms energy: -130.378849 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -527.528632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.528632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.110248 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -158.954 Base-Backbone interact. energy: 4.534 local terms energy: -123.574682 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -505.421449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652350 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.279 local terms energy: -142.564041 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -618.498578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.498578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809588 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.001 local terms energy: -168.694867 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -612.967849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.967849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993588 (E_RNA) where: Base-Base interactions energy: -454.418 where: short stacking energy: -176.078 Base-Backbone interact. energy: 0.899 local terms energy: -159.474619 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -606.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887431 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.002 local terms energy: -161.620427 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.653 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -598.792544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996116 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.123 local terms energy: -152.862821 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.926 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -594.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420983 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.002 local terms energy: -158.461565 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.317 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.898450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105559 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.002 local terms energy: -145.855367 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.756 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -543.736819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595354 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -151.340 Base-Backbone interact. energy: -1.050 local terms energy: -144.573804 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -544.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521827 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -160.092 Base-Backbone interact. energy: 1.816 local terms energy: -141.801270 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -517.754933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.754933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726265 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.191 local terms energy: -130.718604 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.971 (S_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: 279 Temperature: 1.350000 Total energy: -499.687651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.687651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.204819 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -139.329 Base-Backbone interact. energy: -1.180 local terms energy: -118.855604 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698524 (E_RNA) where: Base-Base interactions energy: -450.910 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.003 local terms energy: -162.785787 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.046 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -605.281241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451701 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.656 local terms energy: -160.955832 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -603.582968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923854 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.658 local terms energy: -161.642197 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -51.064 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -595.246937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787886 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.002 local terms energy: -153.942236 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -584.748406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131809 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.010 local terms energy: -147.317350 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.538 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -575.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867220 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.003 local terms energy: -142.506784 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -540.870610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171089 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -157.617 Base-Backbone interact. energy: 2.203 local terms energy: -136.079957 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -532.350124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061731 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -155.226 Base-Backbone interact. energy: 0.815 local terms energy: -131.258922 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -514.482412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808479 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.363 local terms energy: -136.040283 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -492.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719474 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -142.983 Base-Backbone interact. energy: 1.278 local terms energy: -121.160853 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.403543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.403543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.656607 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -169.297 Base-Backbone interact. energy: 0.216 local terms energy: -171.951947 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -606.903682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.903682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014573 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.392 local terms energy: -157.081891 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.820120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132404 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.003 local terms energy: -155.335569 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.767415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921429 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.211 local terms energy: -168.717437 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.859 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: 281 Temperature: 1.100000 Total energy: -600.013973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.013973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607693 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.001 local terms energy: -157.957360 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -587.666304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764158 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.006 local terms energy: -151.004704 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -530.404482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056785 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -146.172 Base-Backbone interact. energy: 1.799 local terms energy: -139.232321 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -529.537761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.537761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119233 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -146.993 Base-Backbone interact. energy: 1.662 local terms energy: -146.020128 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -517.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267247 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -150.979 Base-Backbone interact. energy: 2.253 local terms energy: -128.073848 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -483.703173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.703173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.733777 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -135.576 Base-Backbone interact. energy: 0.399 local terms energy: -121.137001 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -617.936504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.936504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.178992 (E_RNA) where: Base-Base interactions energy: -458.963 where: short stacking energy: -179.035 Base-Backbone interact. energy: -0.042 local terms energy: -159.174415 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -612.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685208 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.156 local terms energy: -170.449141 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488240 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.003 local terms energy: -160.546152 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.273042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364003 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.156 local terms energy: -159.132565 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.779 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.275233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460232 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.001 local terms energy: -147.920618 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -581.128987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661436 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.048 local terms energy: -155.027863 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -531.522304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942450 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.203 local terms energy: -142.033478 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -537.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975796 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.580 local terms energy: -133.071341 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -527.406720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.117173 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -153.603 Base-Backbone interact. energy: 2.280 local terms energy: -129.350331 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -492.878362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648873 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -132.444 Base-Backbone interact. energy: -1.142 local terms energy: -133.873493 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.930490 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.576 local terms energy: -168.755302 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.362 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -611.314159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.545917 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.004 local terms energy: -164.062550 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -597.718597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045811 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.018 local terms energy: -162.307178 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.751 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -593.819984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154491 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.001 local terms energy: -153.842997 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -596.009234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157925 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.041 local terms energy: -163.966143 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.453 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -590.481305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627358 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.136 local terms energy: -144.761901 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.457 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -515.292678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.292678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649716 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.344 local terms energy: -129.940953 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -535.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790657 (E_RNA) where: Base-Base interactions energy: -391.502 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.271 local terms energy: -145.022637 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.000 (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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -524.286935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.286935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276536 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.577 local terms energy: -125.024389 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.953 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -500.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034886 (E_RNA) where: Base-Base interactions energy: -368.520 where: short stacking energy: -136.518 Base-Backbone interact. energy: 2.805 local terms energy: -135.320164 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.335 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.626940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.626940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888442 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.291 local terms energy: -167.612520 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -611.466281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.466281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848421 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.002 local terms energy: -162.945814 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.726 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -600.096698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711600 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -174.016 Base-Backbone interact. energy: 1.404 local terms energy: -159.526190 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.701 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064092 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.048 local terms energy: -147.860860 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -586.172628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374679 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.010 local terms energy: -152.639691 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.104 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -581.447171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042873 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.028 local terms energy: -149.126381 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -538.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804374 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -151.755 Base-Backbone interact. energy: 2.554 local terms energy: -130.004357 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.280 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -530.474725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046870 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -150.597 Base-Backbone interact. energy: 2.535 local terms energy: -132.146200 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -39.504 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -494.898277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537800 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.171 local terms energy: -128.069475 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -510.919084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.919084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468969 (E_RNA) where: Base-Base interactions energy: -376.294 where: short stacking energy: -141.155 Base-Backbone interact. energy: 4.059 local terms energy: -139.233698 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -609.745716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872670 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.000 local terms energy: -162.706768 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -610.032609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077529 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.639568 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.520 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -616.865337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139830 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.000 local terms energy: -170.134414 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.905 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: 285 Temperature: 1.050000 Total energy: -598.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856083 (E_RNA) where: Base-Base interactions energy: -443.706 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.015 local terms energy: -155.135602 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -585.786631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925349 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.045 local terms energy: -151.710013 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -580.341130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011179 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.242 local terms energy: -157.901172 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.670 (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: 285 Temperature: 1.200000 Total energy: -522.708981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.578793 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -146.867 Base-Backbone interact. energy: 4.220 local terms energy: -143.274055 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 1.870 (S_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: 285 Temperature: 1.250000 Total energy: -499.251347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988572 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -134.783 Base-Backbone interact. energy: 0.501 local terms energy: -118.825898 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -524.694702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193331 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -140.539 Base-Backbone interact. energy: 2.088 local terms energy: -141.408827 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -40.750 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -502.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818642 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.493 local terms energy: -125.473773 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.928 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -618.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.140365 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.001 local terms energy: -173.388956 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -52.205 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -610.358077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452405 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.001 local terms energy: -165.699727 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -47.492 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.170852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407279 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.164 local terms energy: -158.818613 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.923 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -590.462641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794499 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.286 local terms energy: -158.550126 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.785 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -594.008678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396534 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.003 local terms energy: -162.728389 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -591.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592391 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.003 local terms energy: -161.246811 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.285 (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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -542.295929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.917819 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -148.575 Base-Backbone interact. energy: 2.314 local terms energy: -150.417348 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.618 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -495.375302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559564 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -128.950 Base-Backbone interact. energy: -1.180 local terms energy: -135.322429 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -514.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669045 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.618 local terms energy: -138.510007 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -37.840 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -494.390404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941695 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -139.182 Base-Backbone interact. energy: 7.711 local terms energy: -132.012846 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.314 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.739840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.816412 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.003 local terms energy: -162.725899 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -609.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678228 (E_RNA) where: Base-Base interactions energy: -449.253 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.000 local terms energy: -162.162901 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -607.155324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240339 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.025 local terms energy: -164.901462 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -595.432460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699388 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.001 local terms energy: -155.736275 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -601.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899128 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.002623 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -585.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461951 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.048 local terms energy: -154.692109 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -546.686310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162756 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -151.181 Base-Backbone interact. energy: 1.312 local terms energy: -143.356655 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -42.764 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -518.762191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.762191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.222095 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -140.222 Base-Backbone interact. energy: 0.002 local terms energy: -138.899731 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.560447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966145 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -142.801 Base-Backbone interact. energy: 0.939 local terms energy: -117.302451 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.406 (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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -489.045803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.045803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371248 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -135.419 Base-Backbone interact. energy: 2.622 local terms energy: -125.324277 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.845 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -618.328324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.328324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436604 (E_RNA) where: Base-Base interactions energy: -458.176 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.001 local terms energy: -162.175020 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -602.394249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564369 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -173.121 Base-Backbone interact. energy: 0.061 local terms energy: -156.552881 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -602.753087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961033 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.185 local terms energy: -157.714172 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.785675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045970 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.286 local terms energy: -154.792372 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -591.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130898 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.012 local terms energy: -152.864644 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -583.255490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341627 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.568939 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -523.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528507 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -158.916 Base-Backbone interact. energy: 0.610 local terms energy: -129.190134 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.260 (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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -525.470935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.470935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818543 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.932 local terms energy: -129.155939 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -40.960 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -519.459743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.459743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.317624 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.280 local terms energy: -127.352390 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -478.194252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.717633 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -126.242 Base-Backbone interact. energy: -0.225 local terms energy: -125.644553 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 3.523 (S_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: 289 Temperature: 0.900000 Total energy: -613.820561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.227312 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -179.436 Base-Backbone interact. energy: -0.009 local terms energy: -164.308410 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -612.271434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.271434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.458760 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.044 local terms energy: -165.009421 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.899755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251543 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.001 local terms energy: -161.482184 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.217 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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.640368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865995 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.001 local terms energy: -156.592228 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -592.556329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907808 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.628 local terms energy: -156.789457 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.850 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595043 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.036 local terms energy: -160.088759 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.889 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -530.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755864 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.580 local terms energy: -129.946777 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -520.094306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.544160 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -155.408 Base-Backbone interact. energy: 4.860 local terms energy: -126.813898 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -39.740 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -531.552439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263310 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -142.684 Base-Backbone interact. energy: 2.180 local terms energy: -138.037295 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -477.993950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628506 (E_RNA) where: Base-Base interactions energy: -354.748 where: short stacking energy: -127.087 Base-Backbone interact. energy: 1.810 local terms energy: -126.690658 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -614.238870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.238870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294499 (E_RNA) where: Base-Base interactions energy: -452.470 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.069361 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -614.544818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630062 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.183 local terms energy: -162.237944 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -599.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923339 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.001 local terms energy: -158.104737 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.731164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896946 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.002 local terms energy: -155.483072 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.877 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: 290 Temperature: 1.100000 Total energy: -589.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731040 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.238 local terms energy: -165.422392 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -579.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347104 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.159 local terms energy: -154.729853 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -47.271 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -519.748166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613996 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.487 local terms energy: -120.486818 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -530.013665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365559 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -143.797 Base-Backbone interact. energy: 1.176 local terms energy: -142.796387 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -518.232249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.312764 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -140.973 Base-Backbone interact. energy: 1.226 local terms energy: -137.100757 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -474.894776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.894776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180791 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.674 local terms energy: -117.301924 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -617.417758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.417758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.475383 (E_RNA) where: Base-Base interactions energy: -450.137 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.280 local terms energy: -167.598227 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -608.993581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.113047 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.000 local terms energy: -174.207868 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.828817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083178 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.473881 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.483 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -599.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957572 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -162.282127 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -594.359802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956854 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.010 local terms energy: -160.744111 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.163 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.627812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929970 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.002 local terms energy: -150.740905 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -47.711 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -536.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636164 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.364 local terms energy: -134.781421 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -509.629716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641400 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -139.967 Base-Backbone interact. energy: 1.634 local terms energy: -131.333732 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -512.651660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092589 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -137.520 Base-Backbone interact. energy: -1.118 local terms energy: -149.616395 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.529 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -483.084029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652577 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -144.628 Base-Backbone interact. energy: 2.111 local terms energy: -113.232838 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -612.534331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.823648 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.000 local terms energy: -161.836400 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.065 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.450686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803074 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.157 local terms energy: -158.812833 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.352 (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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -600.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005248 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.003 local terms energy: -161.651968 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.708 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -596.998766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315925 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.001 local terms energy: -153.549024 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.985 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.889140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775350 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.244 local terms energy: -149.938717 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.161 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: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -577.237142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609394 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.000 local terms energy: -149.833397 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -530.405650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225236 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -150.160 Base-Backbone interact. energy: 1.457 local terms energy: -133.719066 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.810 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -518.601178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420059 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -147.992 Base-Backbone interact. energy: 2.932 local terms energy: -133.046981 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -479.889849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.388458 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -133.180 Base-Backbone interact. energy: 1.071 local terms energy: -119.793999 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -511.266160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270990 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -143.758 Base-Backbone interact. energy: 0.219 local terms energy: -130.718536 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -624.147594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.147594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.239720 (E_RNA) where: Base-Base interactions energy: -455.027 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.001 local terms energy: -169.211319 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -613.672804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.672804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.996957 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -170.696164 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.960 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: 293 Temperature: 1.000000 Total energy: -597.126605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324525 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.003 local terms energy: -160.397990 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.520 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837408 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.011 local terms energy: -147.940647 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.389 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -591.817450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887116 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.429857 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.854 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -581.745303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286020 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.291 local terms energy: -147.426992 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -537.676061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954198 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -154.794 Base-Backbone interact. energy: 0.814 local terms energy: -128.798157 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.219 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -520.830021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.830021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213564 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -150.562 Base-Backbone interact. energy: -1.127 local terms energy: -127.811168 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.384 (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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -476.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109117 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -129.155 Base-Backbone interact. energy: 0.170 local terms energy: -119.103201 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -491.824775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.063038 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.425 local terms energy: -122.349665 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -615.688388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.981045 (E_RNA) where: Base-Base interactions energy: -443.833 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -172.147226 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.305 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.755629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.990484 (E_RNA) where: Base-Base interactions energy: -448.235 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.000 local terms energy: -160.755046 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -599.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727999 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.292 local terms energy: -163.554532 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.500 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.145709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542277 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.053 local terms energy: -159.415072 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -597.031180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309170 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -168.303 Base-Backbone interact. energy: 0.636 local terms energy: -156.841687 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -587.414087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088307 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.003 local terms energy: -152.037432 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -530.921565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696410 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -137.869 Base-Backbone interact. energy: 1.524 local terms energy: -148.004557 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.284 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -531.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.170617 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -150.403 Base-Backbone interact. energy: 2.209 local terms energy: -130.284951 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -39.073 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -500.303415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.060957 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -134.925 Base-Backbone interact. energy: 2.037 local terms energy: -127.073982 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -34.258 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -481.056176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212514 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -135.958 Base-Backbone interact. energy: 1.224 local terms energy: -126.052678 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 2.156 (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: 295 Temperature: 0.900000 Total energy: -619.488613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.488613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541762 (E_RNA) where: Base-Base interactions energy: -451.569 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.043 local terms energy: -168.208262 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -612.068269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.068269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.147502 (E_RNA) where: Base-Base interactions energy: -451.477 where: short stacking energy: -177.563 Base-Backbone interact. energy: -0.001 local terms energy: -160.669380 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -602.936507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279793 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.002 local terms energy: -161.852624 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894742 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.003 local terms energy: -152.506763 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -584.768400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169176 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.231 local terms energy: -151.069450 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.777483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571836 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -157.968757 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -530.730437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306572 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -148.015 Base-Backbone interact. energy: 0.916 local terms energy: -130.110225 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.120 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -527.894966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.894966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556523 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.649 local terms energy: -126.678051 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -40.399 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: 295 Temperature: 1.300000 Total energy: -497.814129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.814129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846468 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -147.099 Base-Backbone interact. energy: 0.266 local terms energy: -124.620941 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -487.793881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.793881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734170 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -141.795 Base-Backbone interact. energy: 0.566 local terms energy: -127.918159 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -614.886819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.048672 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.278 local terms energy: -170.406492 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.499 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: 296 Temperature: 0.950000 Total energy: -612.984758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.984758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.189294 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.043 local terms energy: -164.600251 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -52.358 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -601.684417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844664 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.375 local terms energy: -162.179330 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.195501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368556 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.000 local terms energy: -154.775928 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.714244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929797 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.243 local terms energy: -159.798922 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -578.627858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066837 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -140.163685 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -541.145193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386018 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.303 local terms energy: -129.300189 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -41.557 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -513.974007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.974007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890127 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -140.538 Base-Backbone interact. energy: 0.403 local terms energy: -130.804835 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -515.846279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712910 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.159 local terms energy: -127.694615 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -506.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189681 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.843 local terms energy: -125.955154 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -620.491460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.491460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576338 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.765442 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.586 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.555550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691189 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.003 local terms energy: -161.046517 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.751 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -604.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069834 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.000 local terms energy: -164.968582 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.283 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633027 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.499669 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.502556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666762 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.007 local terms energy: -150.380984 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -579.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162955 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.258 local terms energy: -152.096825 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -545.437940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995425 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -155.975 Base-Backbone interact. energy: 4.347 local terms energy: -138.261221 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -533.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053690 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.653 local terms energy: -140.026389 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -41.718 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -503.509173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.117195 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -144.055 Base-Backbone interact. energy: 0.013 local terms energy: -119.451753 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -493.045521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126067 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -133.026 Base-Backbone interact. energy: -1.196 local terms energy: -132.274235 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -616.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.125778 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.158 local terms energy: -168.950403 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -607.992507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184521 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.238 local terms energy: -160.533230 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.603 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -604.370041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573500 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.001 local terms energy: -160.061112 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -605.052343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220163 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.005 local terms energy: -158.175242 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -594.879710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346620 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.003 local terms energy: -151.564924 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -585.455949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628852 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.528 local terms energy: -141.931671 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -544.938311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310935 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.566 local terms energy: -145.229232 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -43.717 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -539.362059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613596 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.197 local terms energy: -131.683429 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -501.739280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.739280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.905872 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.938 local terms energy: -140.147196 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.167 (S_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: 298 Temperature: 1.350000 Total energy: -510.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945064 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.590 local terms energy: -118.949253 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -613.342143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721530 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.122 local terms energy: -165.932479 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.182 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -615.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263008 (E_RNA) where: Base-Base interactions energy: -455.578 where: short stacking energy: -178.100 Base-Backbone interact. energy: -0.002 local terms energy: -163.204321 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.540491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695708 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.053 local terms energy: -159.972167 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -598.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.801543 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.321 local terms energy: -159.713330 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.820 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362158 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -146.537917 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -581.479594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758615 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.057 local terms energy: -146.628406 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -544.413060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703183 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.477 local terms energy: -156.892252 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -498.232192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926946 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -130.025 Base-Backbone interact. energy: -1.897 local terms energy: -121.833327 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -522.996315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392441 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -141.722 Base-Backbone interact. energy: 0.603 local terms energy: -141.471267 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -38.550 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.326930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.326930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.174859 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.330 local terms energy: -141.606887 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -610.177711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811139 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.001 local terms energy: -168.352718 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.722952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820519 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.218 local terms energy: -156.593918 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.225256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436381 (E_RNA) where: Base-Base interactions energy: -448.155 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.412 local terms energy: -150.868474 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -597.445883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976998 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.160 local terms energy: -160.986335 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -588.514541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631891 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.000 local terms energy: -150.965687 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077260 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.015 local terms energy: -145.428638 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -551.689260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978084 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.623 local terms energy: -135.996939 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -524.619005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465111 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.084 local terms energy: -142.927762 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -41.744 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -521.635060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.635060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.083497 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -148.819 Base-Backbone interact. energy: 6.275 local terms energy: -125.949574 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -479.383872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.383872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395435 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -138.216 Base-Backbone interact. energy: 2.887 local terms energy: -117.262448 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -623.440601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.440601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.518570 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.004 local terms energy: -171.813373 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -608.748036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076655 (E_RNA) where: Base-Base interactions energy: -454.425 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.003 local terms energy: -154.648350 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.387 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -599.052401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180842 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.043 local terms energy: -161.113619 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -47.755 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094342 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.003 local terms energy: -155.988596 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -587.665638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989163 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.001 local terms energy: -158.693138 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -554.657666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278360 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -158.121 Base-Backbone interact. energy: 1.770 local terms energy: -144.383612 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -566.840708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960609 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.054 local terms energy: -137.591968 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.651 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -506.077703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876310 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.108 local terms energy: -135.006775 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -521.751410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.180520 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -142.884 Base-Backbone interact. energy: 1.153 local terms energy: -130.205245 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -495.880871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.880871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.616817 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -140.958 Base-Backbone interact. energy: 2.995 local terms energy: -143.416768 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -619.634759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.634759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.830127 (E_RNA) where: Base-Base interactions energy: -451.926 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.001 local terms energy: -167.903072 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.199104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629745 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.005 local terms energy: -159.795465 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -600.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017235 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.493124 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.635 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: 302 Temperature: 1.050000 Total energy: -599.183306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541685 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.009 local terms energy: -162.393220 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -583.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100710 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.009 local terms energy: -148.307416 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -547.035499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372116 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -157.981 Base-Backbone interact. energy: 0.296 local terms energy: -135.229957 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.533 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -582.073440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185590 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.163 local terms energy: -149.873100 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -507.974736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.331734 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -142.588 Base-Backbone interact. energy: 1.406 local terms energy: -117.062579 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -37.484 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -512.342061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614886 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.423 local terms energy: -131.545080 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.781 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -504.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025060 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -137.185 Base-Backbone interact. energy: -1.293 local terms energy: -123.459627 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -618.037321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.037321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334697 (E_RNA) where: Base-Base interactions energy: -454.983 where: short stacking energy: -178.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.349943 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.753549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918681 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.047 local terms energy: -152.797283 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.349288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864956 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.004 local terms energy: -171.990796 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.504169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674326 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.042 local terms energy: -158.802448 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.411 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.026244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487943 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.303 local terms energy: -148.526048 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.366 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -583.847400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278740 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -153.108840 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -539.814799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718318 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -143.039 Base-Backbone interact. energy: 1.290 local terms energy: -148.276736 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -497.737523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.737523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.180178 (E_RNA) where: Base-Base interactions energy: -364.724 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.136 local terms energy: -135.319397 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -511.284544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995542 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.635 local terms energy: -126.923104 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -490.832224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.832224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873140 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -135.714 Base-Backbone interact. energy: 4.241 local terms energy: -125.028642 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -614.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.444558 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.158 local terms energy: -168.596247 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.953 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: 304 Temperature: 0.950000 Total energy: -614.308566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366912 (E_RNA) where: Base-Base interactions energy: -451.969 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.001 local terms energy: -162.501194 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -602.882136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154625 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.110 local terms energy: -160.750693 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.704133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883023 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.042 local terms energy: -160.047340 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -575.778922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014593 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.085 local terms energy: -141.314248 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -47.845 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522768 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -166.622 Base-Backbone interact. energy: 0.005 local terms energy: -145.098850 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.114 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -505.593600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.593600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.886124 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -141.710 Base-Backbone interact. energy: 2.275 local terms energy: -125.094308 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 1.293 (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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -530.267412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404088 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -147.199 Base-Backbone interact. energy: 1.034 local terms energy: -133.487196 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.808 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -513.156119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621482 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -137.584 Base-Backbone interact. energy: 2.381 local terms energy: -134.083273 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.596 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -492.070580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.236312 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -133.320 Base-Backbone interact. energy: 1.507 local terms energy: -135.679640 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -616.393309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515634 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.123 local terms energy: -165.203997 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.836 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.594824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616850 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.001 local terms energy: -157.749865 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -604.737068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962681 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.002 local terms energy: -162.907197 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.935139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098731 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.410249 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.542 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.969945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.969945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237663 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.075 local terms energy: -151.920030 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -583.595970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727911 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.009 local terms energy: -153.958313 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.236 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -505.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310806 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.035 local terms energy: -128.494990 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.405 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -523.074592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.074592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668647 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -149.025 Base-Backbone interact. energy: 2.342 local terms energy: -139.861472 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -40.106 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -522.248028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.146305 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -145.475 Base-Backbone interact. energy: 3.716 local terms energy: -143.055493 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -39.595 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.866998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469197 (E_RNA) where: Base-Base interactions energy: -369.431 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.026 local terms energy: -118.304576 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -615.293168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.512188 (E_RNA) where: Base-Base interactions energy: -453.760 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.163 local terms energy: -161.588960 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -47.590 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.536920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786299 (E_RNA) where: Base-Base interactions energy: -448.443 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.005 local terms energy: -151.337759 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -601.406397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461446 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.002 local terms energy: -156.091111 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.755393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026311 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.244 local terms energy: -155.420324 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.910 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -595.483071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693935 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.017 local terms energy: -155.214902 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.486 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -579.766965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933790 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.640954 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -527.263429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354107 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.149 local terms energy: -149.626104 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -496.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.958625 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -135.793 Base-Backbone interact. energy: 1.284 local terms energy: -123.609884 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -539.361693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890881 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -144.180 Base-Backbone interact. energy: 1.538 local terms energy: -139.235420 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -476.698106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686343 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -129.913 Base-Backbone interact. energy: 0.929 local terms energy: -129.876905 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -613.374450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.374450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619153 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.000 local terms energy: -165.905226 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -46.227 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -615.500664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.500664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762376 (E_RNA) where: Base-Base interactions energy: -452.207 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.637059 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.262 (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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -600.217496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860673 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.042 local terms energy: -154.125832 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.822 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -586.901823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374260 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.211 local terms energy: -152.512334 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -594.734227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357400 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.150696 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -578.617671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961451 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.003 local terms energy: -151.386965 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.520 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -537.788386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.788386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013546 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.782 local terms energy: -133.697682 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -40.009 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -524.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.727658 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.778 local terms energy: -133.118798 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -492.308060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.988535 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -133.428 Base-Backbone interact. energy: 0.736 local terms energy: -124.540903 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -488.673042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905076 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -134.747 Base-Backbone interact. energy: 1.328 local terms energy: -134.394960 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -605.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084620 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.030 local terms energy: -156.654359 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -604.098242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484531 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.321 local terms energy: -161.907219 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108314 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.000 local terms energy: -159.539904 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -594.649529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953100 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.634 local terms energy: -159.317778 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -587.197272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722414 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.123 local terms energy: -153.712136 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -585.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395838 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.334 local terms energy: -157.506945 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -535.772152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395914 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -149.645 Base-Backbone interact. energy: 1.146 local terms energy: -119.924787 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -40.152 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -531.563771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.563771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321568 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -155.153 Base-Backbone interact. energy: 3.717 local terms energy: -132.189808 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -37.103 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -492.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127096 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.167 local terms energy: -132.655536 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -495.667453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.767996 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.362 local terms energy: -135.634600 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.163562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378550 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.413 local terms energy: -159.625502 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.492 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.926947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466191 (E_RNA) where: Base-Base interactions energy: -453.230 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.193059 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -605.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402230 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.001 local terms energy: -160.368588 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.979 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.873799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134085 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.003 local terms energy: -150.371851 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.817866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025849 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.002 local terms energy: -149.034397 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.448 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -591.772703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006251 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.122 local terms energy: -146.405992 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -548.714683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272703 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -154.353 Base-Backbone interact. energy: 0.727 local terms energy: -148.934656 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -512.094325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661759 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.042 local terms energy: -148.370008 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -512.687567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.687567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384415 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -147.770 Base-Backbone interact. energy: 2.006 local terms energy: -117.909364 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -499.129446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426439 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -149.808 Base-Backbone interact. energy: 1.640 local terms energy: -122.862581 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.297 (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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.706579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.874474 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.000 local terms energy: -170.434117 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.355801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792956 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.612 local terms energy: -168.444846 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.604160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685272 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.049 local terms energy: -157.180947 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.287 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -600.658976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852622 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.158 local terms energy: -164.610319 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -597.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701415 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.000 local terms energy: -160.260436 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -572.632590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.632590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900295 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.050 local terms energy: -146.450744 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -541.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983799 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.902 local terms energy: -143.789942 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -39.788 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -513.645247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042964 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.186 local terms energy: -134.450589 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -513.512980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.512980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367794 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.173 local terms energy: -125.429860 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -480.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.560512 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -127.450 Base-Backbone interact. energy: 2.006 local terms energy: -123.720674 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.387938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799200 (E_RNA) where: Base-Base interactions energy: -446.051 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.007 local terms energy: -164.740903 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.672 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -610.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.120123 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.003 local terms energy: -161.521156 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -612.067923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276243 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -170.745852 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -602.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239604 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.577 local terms energy: -159.096796 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.255 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -592.598470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349583 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.009 local terms energy: -157.264961 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.977874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089390 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.008 local terms energy: -152.295623 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -537.656372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624727 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.446 local terms energy: -141.892216 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -38.990 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -522.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428358 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -153.674 Base-Backbone interact. energy: 3.642 local terms energy: -123.292211 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -499.361545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672896 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.518 local terms energy: -148.339573 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -480.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.902633 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -138.726 Base-Backbone interact. energy: 0.489 local terms energy: -118.885730 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.809212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.809212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945146 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.003 local terms energy: -158.454721 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.679 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: 312 Temperature: 0.950000 Total energy: -606.080056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138351 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -168.839 Base-Backbone interact. energy: 1.610 local terms energy: -173.290498 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -608.564499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040366 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.001 local terms energy: -163.277239 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -599.459512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684825 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.000 local terms energy: -162.135075 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -597.492039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029480 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.165 local terms energy: -162.235231 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.399 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -582.941273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124560 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.122 local terms energy: -150.149812 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.678 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -545.560941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.560941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084560 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.234 local terms energy: -140.789104 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.241 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -533.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476487 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.307 local terms energy: -136.003824 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -481.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084760 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -140.448 Base-Backbone interact. energy: 0.048 local terms energy: -119.247903 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -501.904015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294264 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.835 local terms energy: -132.559663 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.390 (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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -617.722995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.722995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.615216 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.124 local terms energy: -175.765256 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.249866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599850 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.045 local terms energy: -162.934575 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -604.697619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.697619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786119 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.747876 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -600.940347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328428 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.301 local terms energy: -159.672966 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -582.525109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.808026 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.125 local terms energy: -154.869795 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -542.330282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568858 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -148.137 Base-Backbone interact. energy: 4.008 local terms energy: -139.567112 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -582.574452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684804 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.854007 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.301 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -535.072216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934121 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -149.148 Base-Backbone interact. energy: 0.465 local terms energy: -125.739407 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -478.895353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.895353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072169 (E_RNA) where: Base-Base interactions energy: -351.698 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.392 local terms energy: -128.981567 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -504.528855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.748783 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -138.449 Base-Backbone interact. energy: -1.140 local terms energy: -137.445728 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115285 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -172.064086 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -613.479605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617182 (E_RNA) where: Base-Base interactions energy: -452.989 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.627236 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.444 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225138 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.165435 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -589.791165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162312 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.002 local terms energy: -148.974264 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -587.676596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737383 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.000 local terms energy: -158.362961 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -549.442214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070963 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.876 local terms energy: -141.254149 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.621 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -585.328553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701830 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.587 local terms energy: -160.870218 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.819 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -528.058078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745878 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.279 local terms energy: -134.628237 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496184 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -139.280 Base-Backbone interact. energy: 6.538 local terms energy: -130.427923 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.874 (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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -489.188691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.147658 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -140.501 Base-Backbone interact. energy: 0.915 local terms energy: -118.057947 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.307691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.307691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535053 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.004 local terms energy: -164.498087 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.496 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.467638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535980 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -161.034877 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -609.469476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993181 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.000 local terms energy: -165.752863 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.923 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996910 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.043 local terms energy: -157.211891 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -582.833425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175708 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.003 local terms energy: -151.559555 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -47.508 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -585.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695932 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.000 local terms energy: -159.256748 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.470 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -533.512309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.884179 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -154.382 Base-Backbone interact. energy: 3.181 local terms energy: -136.559946 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -517.547647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128213 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.458 local terms energy: -134.171744 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -511.466640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.283079 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.293 local terms energy: -132.203519 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -39.272 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -530.276717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863786 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.001 local terms energy: -134.391846 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.913 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -618.410685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.410685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.658378 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.004 local terms energy: -163.240950 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -609.460836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775923 (E_RNA) where: Base-Base interactions energy: -438.514 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.123 local terms energy: -171.262006 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -601.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852254 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.161212 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.864 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -596.977411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290106 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.043 local terms energy: -157.769410 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.366501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512143 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -141.292555 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -47.950 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -600.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565512 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.042 local terms energy: -157.206337 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -535.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073670 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.444 local terms energy: -127.857525 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -528.636126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231628 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -154.027 Base-Backbone interact. energy: 1.545 local terms energy: -124.464410 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.037 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -542.434111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.664201 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.008 local terms energy: -127.503786 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -509.585221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.585221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943510 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -142.131 Base-Backbone interact. energy: 0.057 local terms energy: -135.398146 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.666 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -614.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192066 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.000 local terms energy: -161.313303 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -613.515118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.515118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669343 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.238 local terms energy: -164.282479 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.901 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.483862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661182 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.042 local terms energy: -150.811470 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -600.186361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482841 (E_RNA) where: Base-Base interactions energy: -443.926 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.000 local terms energy: -156.556506 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.373 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -586.751573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941454 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.158 local terms energy: -150.964272 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.252 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -537.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652982 (E_RNA) where: Base-Base interactions energy: -399.043 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.108 local terms energy: -139.718544 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -41.583 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: 317 Temperature: 1.200000 Total energy: -568.687697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228702 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.003 local terms energy: -144.154889 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -546.805133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.805133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139433 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.001 local terms energy: -148.038904 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.281 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -521.549288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442580 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -147.627 Base-Backbone interact. energy: 1.656 local terms energy: -135.334776 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -39.593 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -517.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867194 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.252 local terms energy: -132.323976 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -618.784055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.784055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.977709 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.001 local terms energy: -163.249930 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -52.205 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: 318 Temperature: 0.950000 Total energy: -602.159286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333337 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.018 local terms energy: -158.845679 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.918 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -614.583420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.784071 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.401 local terms energy: -169.635806 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.978 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -599.888492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372133 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.002 local terms energy: -158.150050 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -552.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048982 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -151.384 Base-Backbone interact. energy: 1.116 local terms energy: -148.503590 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -38.229 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.708798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255219 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.001 local terms energy: -145.705016 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -574.118169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839377 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.003 local terms energy: -142.595954 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598683 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.165 local terms energy: -142.431617 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.538 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: 318 Temperature: 1.300000 Total energy: -512.815868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780969 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.615 local terms energy: -133.608370 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.965 (S_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: 318 Temperature: 1.350000 Total energy: -527.887422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598023 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -150.484 Base-Backbone interact. energy: 0.362 local terms energy: -128.067439 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.491631 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.157 local terms energy: -166.299737 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.881106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203400 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.628 local terms energy: -156.733266 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.199 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.376376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807406 (E_RNA) where: Base-Base interactions energy: -450.420 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.001 local terms energy: -149.386399 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.441 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: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -554.017412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.422587 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.908 local terms energy: -139.669511 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.113911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350599 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.105803 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -582.208811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383009 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.001 local terms energy: -148.938078 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -573.518550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642619 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.001 local terms energy: -146.394631 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -540.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752132 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.090 local terms energy: -137.950570 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -550.076613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.076613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544701 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.009 local terms energy: -141.073146 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -45.060 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -505.800017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529784 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.078 local terms energy: -118.597964 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.854 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -623.791711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.791711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016585 (E_RNA) where: Base-Base interactions energy: -458.953 where: short stacking energy: -179.848 Base-Backbone interact. energy: -0.001 local terms energy: -165.062793 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.867 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243806 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -164.576578 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -51.023 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784666 (E_RNA) where: Base-Base interactions energy: -449.785 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.001 local terms energy: -143.998452 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.013 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -552.810748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273639 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.171 local terms energy: -143.214409 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655578 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.591 local terms energy: -155.071981 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -590.679622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860536 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.041 local terms energy: -150.533150 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -548.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995207 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -153.316 Base-Backbone interact. energy: -1.033 local terms energy: -130.990184 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -41.594 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -578.456628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817144 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.918423 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.032 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -545.915010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592930 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.156 local terms energy: -132.531329 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -527.234523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349518 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.026 local terms energy: -135.204805 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -614.805929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.293116 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.018 local terms energy: -162.342019 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.608688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.027832 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -176.709 Base-Backbone interact. energy: -0.158 local terms energy: -156.188181 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -600.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290980 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.002 local terms energy: -154.446717 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.027 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -597.069712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637239 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -156.321574 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.555 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -551.694809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184246 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.129 local terms energy: -141.863391 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.014 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -585.337638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404071 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.041 local terms energy: -144.307388 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -540.264627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682477 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.783 local terms energy: -135.971130 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -569.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048889 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -147.151754 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -558.761606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065744 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.247 local terms energy: -138.794930 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -516.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373743 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -142.780 Base-Backbone interact. energy: 3.491 local terms energy: -128.729455 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.461 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -614.593236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.716501 (E_RNA) where: Base-Base interactions energy: -452.178 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.002 local terms energy: -162.535995 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.287 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -607.864213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181533 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.412 local terms energy: -159.574862 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.924 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.498051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860459 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.003 local terms energy: -155.660345 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.113 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.770399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197512 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.478367 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -600.180793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547708 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.041 local terms energy: -156.503352 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -546.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934576 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -150.950 Base-Backbone interact. energy: 0.336 local terms energy: -141.899134 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -583.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818035 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.004 local terms energy: -161.897589 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.008 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -517.945319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.575954 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -145.629 Base-Backbone interact. energy: -1.077 local terms energy: -130.810165 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -38.544 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -556.189876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492832 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.008 local terms energy: -148.332415 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -500.153621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.153621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710495 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -155.538 Base-Backbone interact. energy: 5.104 local terms energy: -118.028455 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -37.983 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -625.196266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.196266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.530821 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.002 local terms energy: -173.017347 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -52.570 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: 323 Temperature: 0.950000 Total energy: -606.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717653 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.122 local terms energy: -167.517168 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -604.430460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967311 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.000 local terms energy: -160.521660 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -593.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355612 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.041 local terms energy: -152.601922 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.352 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: 323 Temperature: 1.100000 Total energy: -586.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307305 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.448 local terms energy: -150.332997 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -51.228 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: 323 Temperature: 1.150000 Total energy: -584.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.446002 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -150.972331 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.093 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -525.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439104 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -149.960 Base-Backbone interact. energy: 1.817 local terms energy: -148.863268 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -555.080375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680896 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.003 local terms energy: -139.373859 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -521.879709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549682 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -155.988 Base-Backbone interact. energy: 2.084 local terms energy: -121.864307 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -508.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631604 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -145.818 Base-Backbone interact. energy: 3.794 local terms energy: -130.516267 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -620.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.635979 (E_RNA) where: Base-Base interactions energy: -457.180 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.000 local terms energy: -163.635466 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -611.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011415 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.002 local terms energy: -166.296297 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -49.134 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -607.680369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128274 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.404 local terms energy: -162.714207 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.002 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -599.645987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771396 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.001 local terms energy: -158.590228 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.521 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092885 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.828 local terms energy: -155.831502 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.303 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -581.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961782 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.001 local terms energy: -150.833300 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -568.574482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943068 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.596 local terms energy: -144.470160 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -527.032676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850634 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.577 local terms energy: -132.514860 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.439 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -521.969557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189231 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -140.811 Base-Backbone interact. energy: 1.439 local terms energy: -133.593863 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -500.786512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.786512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872892 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -125.270 Base-Backbone interact. energy: 0.099 local terms energy: -144.055410 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -617.107649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.107649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250887 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.239 local terms energy: -170.110350 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -614.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.612159 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.002 local terms energy: -165.224391 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.774 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -607.096854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427153 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.122 local terms energy: -165.906352 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.975 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -578.575055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588365 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -146.135278 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -598.410100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518824 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.043 local terms energy: -160.804559 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -50.396 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.780803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393187 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.083 local terms energy: -147.772356 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -572.047490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267205 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -145.654337 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -531.983332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297944 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.429 local terms energy: -139.061725 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -503.054868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.054868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084981 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.344 local terms energy: -129.087564 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -510.147870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789142 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -136.502 Base-Backbone interact. energy: 1.232 local terms energy: -127.942767 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -624.591754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.681451 (E_RNA) where: Base-Base interactions energy: -455.580 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.002 local terms energy: -169.100092 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.195 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -610.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433038 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.001 local terms energy: -164.700164 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.247 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -605.077176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414007 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.240 local terms energy: -160.644636 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.424875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609660 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.017 local terms energy: -158.032575 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -581.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649513 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.043 local terms energy: -152.314970 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -46.991 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -597.781531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919287 (E_RNA) where: Base-Base interactions energy: -448.500 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.156 local terms energy: -149.263181 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.236 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -534.991472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.810080 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -151.053 Base-Backbone interact. energy: 1.349 local terms energy: -131.745703 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -40.314 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -570.072398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619196 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.010 local terms energy: -145.125788 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -502.485449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.655997 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -143.450 Base-Backbone interact. energy: 0.673 local terms energy: -123.740604 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -511.087847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351148 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -141.799 Base-Backbone interact. energy: 7.206 local terms energy: -126.427849 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.358 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -618.019562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.019562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099779 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.000 local terms energy: -169.089066 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.550 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.100597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370113 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.190 local terms energy: -158.853766 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -606.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344085 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.239 local terms energy: -160.013343 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -594.606162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836890 (E_RNA) where: Base-Base interactions energy: -442.170 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -152.716624 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -579.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.686102 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.003 local terms energy: -149.872689 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -586.928089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.447198 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.004 local terms energy: -151.725404 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.415 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -547.935368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.558460 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -159.084 Base-Backbone interact. energy: 1.365 local terms energy: -133.461273 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -509.278593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.278593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.612154 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -145.526 Base-Backbone interact. energy: 0.424 local terms energy: -118.222441 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -39.459 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -542.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686488 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.451 local terms energy: -130.315097 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -505.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728864 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.254 local terms energy: -119.333834 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -618.988716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.988716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.214845 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.001 local terms energy: -169.381653 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.187587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420269 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.083 local terms energy: -161.214443 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.277 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.735935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800535 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -152.520815 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -602.929996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.929996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126238 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.595428 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.186 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: 328 Temperature: 1.100000 Total energy: -586.117092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478744 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.006 local terms energy: -158.730790 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -52.026 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.989565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596898 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.015 local terms energy: -146.352818 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -510.726637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.726637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.174617 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.308 local terms energy: -140.306730 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -535.686490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051916 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -149.904 Base-Backbone interact. energy: 4.573 local terms energy: -140.017020 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -562.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973445 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.167 local terms energy: -142.818645 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.497 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -509.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075553 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -148.343 Base-Backbone interact. energy: 1.135 local terms energy: -131.300568 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.618775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920582 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.000 local terms energy: -161.820970 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -607.724834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.845969 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.000 local terms energy: -162.130154 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -600.505453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684802 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.003 local terms energy: -159.900987 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.179 (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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963105 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.003 local terms energy: -144.072492 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.570669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736654 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.000 local terms energy: -149.146710 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -569.285876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811518 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.000 local terms energy: -150.616325 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -517.957115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963565 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -141.138 Base-Backbone interact. energy: 2.702 local terms energy: -143.525917 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 2.006 (S_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: 329 Temperature: 1.250000 Total energy: -566.176625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648817 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.016 local terms energy: -140.689944 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -521.648990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.648990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.932618 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.173 local terms energy: -138.106528 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -502.594117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.841048 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -142.518 Base-Backbone interact. energy: 2.249 local terms energy: -109.585806 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -615.675025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.036522 (E_RNA) where: Base-Base interactions energy: -453.321 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.000 local terms energy: -166.153725 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.527157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663431 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.124 local terms energy: -155.897805 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.719683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143909 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.042 local terms energy: -160.415378 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -598.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198162 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -156.581862 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.539 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -585.393362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570732 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.280 local terms energy: -147.853012 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -571.276466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479158 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -152.866365 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -579.410306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787070 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.345 local terms energy: -151.297800 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -503.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927632 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.269 local terms energy: -127.522687 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -516.241654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.241654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153345 (E_RNA) where: Base-Base interactions energy: -391.282 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.744 local terms energy: -126.127488 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -35.996 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.799503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.799503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384253 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -139.805 Base-Backbone interact. energy: -1.751 local terms energy: -119.134151 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -617.751965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.751965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.973352 (E_RNA) where: Base-Base interactions energy: -454.483 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.000 local terms energy: -163.489989 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225301 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.007 local terms energy: -159.095889 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.503 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276785 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.000 local terms energy: -158.508055 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.741006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304209 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.001 local terms energy: -155.383418 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.088372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385642 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.213 local terms energy: -157.512864 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799814 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.012 local terms energy: -153.426249 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -47.320 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.792264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.792264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002751 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.003 local terms energy: -151.253186 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -538.722744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.722744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036950 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -145.668 Base-Backbone interact. energy: -1.247 local terms energy: -142.873187 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -493.816095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.816095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508565 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -131.373 Base-Backbone interact. energy: 0.943 local terms energy: -125.565392 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -34.145 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -512.569056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.569056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159188 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.314 local terms energy: -115.100115 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.424842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.424842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598390 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.001 local terms energy: -171.479105 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -608.634443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891037 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.000 local terms energy: -158.702639 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.037 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -598.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762865 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.732746 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.648074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760848 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.011 local terms energy: -149.022073 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -589.357808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535957 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.267847 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575858 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.044 local terms energy: -156.771168 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -591.755699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868266 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.002 local terms energy: -152.174107 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -535.400369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139183 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -155.299 Base-Backbone interact. energy: 2.867 local terms energy: -134.809570 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -39.647 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.621579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891942 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -141.168 Base-Backbone interact. energy: 0.329 local terms energy: -112.757205 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 3.270 (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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -466.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.754067 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.316 local terms energy: -118.182620 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -617.270428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.270428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435473 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.671 local terms energy: -169.409328 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -602.471295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563706 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.003 local terms energy: -161.022324 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.459577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627064 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.239 local terms energy: -170.667279 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -598.824091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118464 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.000 local terms energy: -156.883558 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.972 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.059260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366799 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.034 local terms energy: -153.380059 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -581.383617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782237 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.002 local terms energy: -154.693050 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -576.784354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268758 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.409 local terms energy: -153.311527 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -537.151404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575954 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -151.141 Base-Backbone interact. energy: 0.068 local terms energy: -133.957642 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.633 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -523.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.322721 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -149.247 Base-Backbone interact. energy: 1.526 local terms energy: -129.035427 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.895 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -479.893362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.467660 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -134.964 Base-Backbone interact. energy: 1.800 local terms energy: -112.697461 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.647535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727813 (E_RNA) where: Base-Base interactions energy: -451.573 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.240 local terms energy: -159.914659 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.406 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.283580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430120 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.323 local terms energy: -158.531462 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.654 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -603.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348913 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -175.991 Base-Backbone interact. energy: -0.006 local terms energy: -161.850474 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -598.695635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238061 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.591 local terms energy: -162.299862 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -574.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596450 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.041 local terms energy: -157.473023 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.252 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -585.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324338 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.003 local terms energy: -154.536194 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -51.823 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -580.112300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543106 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.016 local terms energy: -158.250173 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.885602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.170860 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -141.456 Base-Backbone interact. energy: 0.117 local terms energy: -144.932324 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -38.554 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -507.984618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646741 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.443 local terms energy: -126.062629 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -508.844607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493626 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -150.507 Base-Backbone interact. energy: 1.288 local terms energy: -129.997147 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.917 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -617.283103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.492003 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.239 local terms energy: -168.075586 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.604 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.967343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058711 (E_RNA) where: Base-Base interactions energy: -450.484 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.043 local terms energy: -156.756984 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.651849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958937 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -159.723950 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212541 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.012 local terms energy: -157.531954 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -587.222316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449583 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.002 local terms energy: -157.582346 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.227 (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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.870498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103778 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.086 local terms energy: -158.226760 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.358 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -573.932758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178093 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.026 local terms energy: -141.027599 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.134 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -532.782831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126842 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -147.831 Base-Backbone interact. energy: 0.409 local terms energy: -141.721793 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.303 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -501.422909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.429521 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -140.113 Base-Backbone interact. energy: 1.487 local terms energy: -120.293203 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -37.319 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -481.441861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822132 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.662 local terms energy: -116.747193 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -617.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.011326 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.001 local terms energy: -170.590821 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.323 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.954434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030719 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.000 local terms energy: -167.760858 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734182 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.009 local terms energy: -151.924561 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -597.151047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267176 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.003 local terms energy: -153.549215 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.108 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -593.048989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399884 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.002 local terms energy: -157.404271 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -571.972352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422056 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.543732 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -585.484685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824810 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -152.897520 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -50.183 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -520.126173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.126173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389176 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -148.698 Base-Backbone interact. energy: 0.360 local terms energy: -137.488000 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -496.420194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.420194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674424 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -142.117 Base-Backbone interact. energy: 2.717 local terms energy: -131.993098 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -516.474836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.474836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332247 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -147.689 Base-Backbone interact. energy: 8.878 local terms energy: -124.278559 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.925941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.056017 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.003 local terms energy: -159.801177 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.877 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433106 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.249 local terms energy: -155.753597 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -599.313528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655035 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.042 local terms energy: -162.744410 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.976 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -598.447557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677730 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -159.618041 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -585.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219999 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.003 local terms energy: -158.415132 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -588.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728845 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.295 local terms energy: -150.084160 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.259 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -589.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050100 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.002 local terms energy: -150.207711 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -524.673646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.673646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499468 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -144.309 Base-Backbone interact. energy: 3.175 local terms energy: -136.479574 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -501.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.608571 (E_RNA) where: Base-Base interactions energy: -365.532 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.530 local terms energy: -137.546370 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.870 (S_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: 337 Temperature: 1.350000 Total energy: -534.515010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.515010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217362 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -151.552 Base-Backbone interact. energy: 0.735 local terms energy: -136.765452 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -612.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946760 (E_RNA) where: Base-Base interactions energy: -448.087 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.042 local terms energy: -164.818154 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.225 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -611.596737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.684417 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.002 local terms energy: -160.456980 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.032 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: 338 Temperature: 1.000000 Total energy: -602.795662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231710 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.000 local terms energy: -165.242279 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.677 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.806797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154793 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.156 local terms energy: -162.875180 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.582 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -600.607204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901531 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.000 local terms energy: -166.242451 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -51.675 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.581266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451400 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.001 local terms energy: -142.212376 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -525.460745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955861 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -147.239 Base-Backbone interact. energy: 3.188 local terms energy: -135.489305 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -579.267758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273075 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.123 local terms energy: -153.667300 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -519.136207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.136207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065468 (E_RNA) where: Base-Base interactions energy: -386.816 where: short stacking energy: -146.515 Base-Backbone interact. energy: 0.576 local terms energy: -133.826056 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -491.388996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.388996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031679 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.722 local terms energy: -135.966610 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -622.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.061352 (E_RNA) where: Base-Base interactions energy: -458.307 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.027102 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -607.800290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.800290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459995 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.000 local terms energy: -163.680230 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.468 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660778 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.004 local terms energy: -162.841171 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.783 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -600.686329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931286 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.122 local terms energy: -162.867013 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.654 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -591.358886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458534 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.002 local terms energy: -155.693359 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.100 (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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -582.077978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298059 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.002 local terms energy: -150.040761 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -557.323068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084434 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.379 local terms energy: -152.128027 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -576.817710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034187 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.001 local terms energy: -140.871227 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.024 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -527.493434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.493434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401671 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -151.065 Base-Backbone interact. energy: 0.533 local terms energy: -135.375560 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -488.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.844661 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.146 local terms energy: -119.639019 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.432907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.664295 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.122 local terms energy: -167.381975 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -611.457280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824583 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.012 local terms energy: -164.526180 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.550182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.550182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193591 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.868588 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.316 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -594.545881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829927 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.001 local terms energy: -153.668086 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -595.395183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604573 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.174 local terms energy: -148.996241 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -579.841094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111000 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.004 local terms energy: -150.064553 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.606 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -565.562867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831309 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.015 local terms energy: -132.319560 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -526.764403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.764403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086475 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -142.871 Base-Backbone interact. energy: 1.469 local terms energy: -131.756892 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -517.993369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598207 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -140.840 Base-Backbone interact. energy: 1.621 local terms energy: -131.056664 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.956 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -481.374879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268474 (E_RNA) where: Base-Base interactions energy: -351.180 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.577 local terms energy: -130.511575 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -36.369 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -612.327432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639355 (E_RNA) where: Base-Base interactions energy: -456.504 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.000 local terms energy: -156.134498 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.474 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -615.182573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.295391 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.587 local terms energy: -178.286756 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -50.323 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -601.893384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148003 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.000 local terms energy: -154.778219 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.614 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -601.211029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761266 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.559 local terms energy: -168.856371 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -593.097030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485111 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.004 local terms energy: -163.224801 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -570.812004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233927 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.006 local terms energy: -142.165396 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -574.785991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033571 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.379121 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.039 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -528.028055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394104 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -150.689 Base-Backbone interact. energy: 0.811 local terms energy: -131.284985 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -40.653 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -526.340769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.340769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050444 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.255 local terms energy: -123.885957 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -41.209 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -477.229688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.229688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.116048 (E_RNA) where: Base-Base interactions energy: -343.717 where: short stacking energy: -124.920 Base-Backbone interact. energy: 2.387 local terms energy: -137.950066 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -621.729166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.937238 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.000 local terms energy: -167.854385 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.356 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: 342 Temperature: 0.950000 Total energy: -604.108582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327660 (E_RNA) where: Base-Base interactions energy: -446.823 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.045 local terms energy: -157.459341 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.619 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -608.654865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.654865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943663 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.163 local terms energy: -159.802726 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -599.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658787 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.659131 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.739 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -582.220967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316685 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.578 local terms energy: -148.500389 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.665 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -588.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300357 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.000 local terms energy: -156.202323 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -565.781106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104174 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -161.475 Base-Backbone interact. energy: -1.204 local terms energy: -144.463478 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -536.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124423 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -156.894 Base-Backbone interact. energy: 2.174 local terms energy: -132.811553 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -479.716853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834718 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -130.992 Base-Backbone interact. energy: 0.612 local terms energy: -122.285346 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -519.043434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.043434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541744 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -148.297 Base-Backbone interact. energy: 0.221 local terms energy: -121.775902 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -40.157 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.964951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976386 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.128 local terms energy: -167.744994 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.011 (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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.252995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391291 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.007 local terms energy: -167.965913 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.031 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -603.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736331 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.999031 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560170 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.000 local terms energy: -168.015976 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.197 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178131 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.026 local terms energy: -159.635989 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -580.731191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146567 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.650985 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -581.630887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914266 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.000 local terms energy: -142.898171 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -508.829731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225925 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -144.454 Base-Backbone interact. energy: 1.724 local terms energy: -137.288328 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.396 (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: 343 Temperature: 1.300000 Total energy: -526.803015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241622 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.432 local terms energy: -124.607616 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -506.004436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.004436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510580 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.372 local terms energy: -133.305290 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -615.917524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.196283 (E_RNA) where: Base-Base interactions energy: -451.975 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.220890 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.677155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767176 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.009 local terms energy: -159.063604 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.573 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -616.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.133239 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.445927 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.100 (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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -593.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275817 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.142 local terms energy: -152.995680 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -596.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595250 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.051 local terms energy: -156.419041 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -581.831905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454653 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.216 local terms energy: -144.895997 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -575.230883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685810 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -149.972129 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -45.126 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: 344 Temperature: 1.250000 Total energy: -496.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562742 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.820 local terms energy: -136.092594 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.672 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -516.074763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.074763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.401945 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.499 local terms energy: -123.459803 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -536.937218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.937218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195500 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -146.751 Base-Backbone interact. energy: -2.001 local terms energy: -140.272442 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.744 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -608.144640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329418 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.330 local terms energy: -163.634310 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.919 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -610.969037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179990 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.003 local terms energy: -166.286546 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -600.269524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365357 (E_RNA) where: Base-Base interactions energy: -451.023 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.341606 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.897 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -599.812285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180521 (E_RNA) where: Base-Base interactions energy: -451.824 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.001 local terms energy: -148.355480 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -594.653739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784284 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.023 local terms energy: -159.939761 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -578.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462791 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -147.656899 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.648 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -575.770444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036807 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -138.701647 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.031 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -528.767958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538118 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -152.043 Base-Backbone interact. energy: 2.307 local terms energy: -132.115369 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.186 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -496.107422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151437 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.031 local terms energy: -124.287519 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.755 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -510.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292256 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.349 local terms energy: -137.609281 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -616.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341266 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.001 local terms energy: -170.482378 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191652 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.001 local terms energy: -157.359261 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -597.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825041 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -165.647693 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -591.589545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674840 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.002 local terms energy: -161.319008 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -573.697645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309731 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.158 local terms energy: -141.423918 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.007 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: 346 Temperature: 1.150000 Total energy: -591.934559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347190 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.002 local terms energy: -160.435070 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -573.803069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084495 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.239 local terms energy: -148.960744 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.144 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -524.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809879 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.612 local terms energy: -126.153857 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -518.115019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295288 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -137.961 Base-Backbone interact. energy: 0.695 local terms energy: -136.596470 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -492.896721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.461075 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.214 local terms energy: -132.513657 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -610.593566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775214 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.823542 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -597.846790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123985 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.002 local terms energy: -157.833357 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -602.480551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600074 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -170.874 Base-Backbone interact. energy: 0.131 local terms energy: -159.640364 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.919 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -593.876301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089148 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.156 local terms energy: -161.837879 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -588.763540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123148 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.001 local terms energy: -160.313189 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -585.804082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261496 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.000 local terms energy: -149.463927 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -596.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872250 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -166.292657 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -513.880976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935329 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.107 local terms energy: -119.932985 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -518.178389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194087 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -154.525 Base-Backbone interact. energy: 1.006 local terms energy: -125.423599 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -484.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.847776 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -138.553 Base-Backbone interact. energy: 1.575 local terms energy: -115.199265 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -37.934 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.334276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443129 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.003 local terms energy: -166.992378 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -613.955049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.955049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.058397 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.433529 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.292798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376173 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.006 local terms energy: -155.951764 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -596.376458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514558 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.043 local terms energy: -162.194101 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.278 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: 348 Temperature: 1.100000 Total energy: -583.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293081 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.001 local terms energy: -145.148549 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -51.180 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069280 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -156.449927 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.521511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152488 (E_RNA) where: Base-Base interactions energy: -425.755 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.014 local terms energy: -146.383451 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.524 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -510.288211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.288211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049448 (E_RNA) where: Base-Base interactions energy: -379.526 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.008 local terms energy: -132.530707 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.135 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -494.464439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332196 (E_RNA) where: Base-Base interactions energy: -367.612 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.395 local terms energy: -127.324678 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -512.172330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733099 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -148.850 Base-Backbone interact. energy: 0.113 local terms energy: -116.343598 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -37.233 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.206093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332463 (E_RNA) where: Base-Base interactions energy: -453.215 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.002 local terms energy: -156.837630 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.363118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520731 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.757723 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -610.805921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.805921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867627 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.157 local terms energy: -166.294393 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.605 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -598.160875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329515 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.123 local terms energy: -154.221073 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.729 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -593.245977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674150 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.003 local terms energy: -146.095818 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.798 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: 349 Temperature: 1.150000 Total energy: -576.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693419 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.024872 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -570.806306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089428 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.013 local terms energy: -144.235294 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -489.357140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.775462 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -143.324 Base-Backbone interact. energy: 2.430 local terms energy: -129.287032 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -501.949623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656481 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -135.802 Base-Backbone interact. energy: 0.461 local terms energy: -131.920899 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -41.138 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -510.384525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796800 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -147.903 Base-Backbone interact. energy: 2.330 local terms energy: -135.812123 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.299821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420748 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.002 local terms energy: -157.277783 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.922 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: 350 Temperature: 0.950000 Total energy: -610.724792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.955374 (E_RNA) where: Base-Base interactions energy: -452.823 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.003 local terms energy: -158.129252 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.144 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -608.350470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445638 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.793 local terms energy: -170.013789 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214697 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.157 local terms energy: -155.064369 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.228 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -586.129011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468986 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.067 local terms energy: -159.584675 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -577.690923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791735 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.238 local terms energy: -149.797764 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -570.829271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209782 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.043 local terms energy: -145.819176 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -488.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788727 (E_RNA) where: Base-Base interactions energy: -366.077 where: short stacking energy: -123.967 Base-Backbone interact. energy: 1.847 local terms energy: -126.559477 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -503.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.867450 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.074 local terms energy: -128.717833 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -37.920 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -496.594392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289422 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -147.597 Base-Backbone interact. energy: 4.725 local terms energy: -126.724207 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.834174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097278 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.031606 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.393 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: 351 Temperature: 0.950000 Total energy: -616.059924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.059924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.350919 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.238 local terms energy: -168.078189 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -595.901470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218410 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.000 local terms energy: -155.339517 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -598.774003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899197 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.027 local terms energy: -166.117961 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -49.761 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -586.111705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309677 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.934974 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -573.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819356 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.406 local terms energy: -151.062977 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.136 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -576.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034079 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.003 local terms energy: -148.915358 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -527.160384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.160384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661891 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.657 local terms energy: -134.000375 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -490.657352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.657352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488843 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -136.703 Base-Backbone interact. energy: 0.061 local terms energy: -118.614685 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -505.904428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.904428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567604 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -139.644 Base-Backbone interact. energy: 1.861 local terms energy: -128.319408 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -38.112 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -619.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.750280 (E_RNA) where: Base-Base interactions energy: -453.859 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -165.890393 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -610.491167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869382 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.281 local terms energy: -163.597004 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.628 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -600.147912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858120 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.001 local terms energy: -153.133964 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -599.055770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164874 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.038 local terms energy: -165.484044 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.857 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: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -599.629212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840976 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.291 local terms energy: -167.788878 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -573.349323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445675 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -153.661865 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.614 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -572.416678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989280 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.008 local terms energy: -142.075675 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -48.469 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -514.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419142 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -137.324 Base-Backbone interact. energy: 0.639 local terms energy: -141.183562 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -40.042 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -524.061754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.061754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215817 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.072 local terms energy: -123.578281 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -39.766 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -486.987700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121910 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.339 local terms energy: -121.684372 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 4.134 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.259666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605618 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.281 local terms energy: -165.300519 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -615.048896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.048896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.265030 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.000 local terms energy: -161.826535 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.573344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830458 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -152.621887 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.083 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: 353 Temperature: 1.050000 Total energy: -600.237515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555040 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.575 local terms energy: -164.561129 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -580.125022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.125022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471424 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.008 local terms energy: -147.677847 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -579.266896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423855 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -146.155947 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.788488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306732 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.001 local terms energy: -140.349309 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -544.847869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.847869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.707470 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.459 local terms energy: -132.156179 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -522.403421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344846 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.829 local terms energy: -137.530615 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -468.036482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.353432 (E_RNA) where: Base-Base interactions energy: -350.063 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.035 local terms energy: -125.884164 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.487271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.487271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583397 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.005 local terms energy: -163.484350 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267723 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.011 local terms energy: -164.625371 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -51.473 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -607.376617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.376617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656742 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -163.838404 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.280 (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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -588.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961754 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -149.301464 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.387 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -593.069559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261309 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.074 local terms energy: -162.811124 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -50.683 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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -586.440191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654280 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -152.434029 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -546.856613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965126 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.627 local terms energy: -148.689706 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -41.706 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -562.610034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751273 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.008 local terms energy: -142.683962 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -48.332 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -525.870503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477565 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -142.132 Base-Backbone interact. energy: 2.141 local terms energy: -147.821319 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -43.024 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -490.493211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619681 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -134.427 Base-Backbone interact. energy: 0.619 local terms energy: -126.623264 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.306863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.306863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394986 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.577762 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -611.124820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315010 (E_RNA) where: Base-Base interactions energy: -449.115 where: short stacking energy: -178.745 Base-Backbone interact. energy: -0.575 local terms energy: -161.624781 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.076 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.526677 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.701 local terms energy: -158.415579 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -600.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041147 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.165 local terms energy: -151.902957 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -592.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840824 (E_RNA) where: Base-Base interactions energy: -447.618 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.042 local terms energy: -145.181279 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -549.179172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835421 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -155.793 Base-Backbone interact. energy: 0.189 local terms energy: -145.762751 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.045 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -570.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136673 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.156 local terms energy: -145.975755 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -569.881247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367581 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -145.244934 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -519.470292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778675 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.794 local terms energy: -125.624916 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -39.867 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -518.056051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593524 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -141.216 Base-Backbone interact. energy: 1.173 local terms energy: -133.921361 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.108063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156823 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.160 local terms energy: -162.468507 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.527 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -608.239146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646401 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.002 local terms energy: -159.802100 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -608.641002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803480 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.042 local terms energy: -168.080139 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -52.715 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: 356 Temperature: 1.050000 Total energy: -596.624996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968144 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.528 local terms energy: -163.003346 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -591.037774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096331 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.042 local terms energy: -151.594027 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.315 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -552.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119718 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -157.785 Base-Backbone interact. energy: 2.845 local terms energy: -139.290429 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -41.935 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -576.084070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423935 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -149.709206 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.437 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -574.600332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118752 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.002 local terms energy: -152.067100 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -516.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128515 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.192 local terms energy: -140.602110 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.958 (S_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: 356 Temperature: 1.350000 Total energy: -486.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.919768 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -138.979 Base-Backbone interact. energy: 1.084 local terms energy: -123.054894 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.738542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.738542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.847867 (E_RNA) where: Base-Base interactions energy: -453.777 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.008 local terms energy: -160.062218 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -611.389028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.563511 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -166.158989 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.617 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -603.202091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602962 (E_RNA) where: Base-Base interactions energy: -444.517 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.002 local terms energy: -159.084326 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -596.962452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327508 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.161 local terms energy: -159.877012 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.466 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -597.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294333 (E_RNA) where: Base-Base interactions energy: -449.687 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -147.606968 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.021221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295955 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.000 local terms energy: -152.945265 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -49.344 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -544.846217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247377 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -151.122 Base-Backbone interact. energy: 1.262 local terms energy: -145.754562 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.426 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -578.184382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496864 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.001 local terms energy: -161.768140 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -511.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939010 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -136.276 Base-Backbone interact. energy: 0.723 local terms energy: -139.089047 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -472.932359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.932359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177927 (E_RNA) where: Base-Base interactions energy: -348.696 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.445 local terms energy: -126.466069 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -616.473557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.473557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600676 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.001 local terms energy: -164.962476 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.479 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: 358 Temperature: 0.950000 Total energy: -611.747946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911961 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -166.575314 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.414418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525949 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.000 local terms energy: -159.974331 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -601.244179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778047 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.001 local terms energy: -159.337095 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.789 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -595.458250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218487 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.198 local terms energy: -158.980860 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.231 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.862583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005635 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.000 local terms energy: -145.088030 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -583.221329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647618 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.001 local terms energy: -151.576956 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -528.126494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.126494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650452 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.444 local terms energy: -150.848773 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -510.645061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.645061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053129 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -139.941 Base-Backbone interact. energy: 0.678 local terms energy: -140.214661 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -42.706 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -503.348666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524461 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.480 local terms energy: -131.942574 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.801734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908344 (E_RNA) where: Base-Base interactions energy: -451.689 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.157 local terms energy: -159.061896 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.745677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950853 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -161.551045 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.111 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -607.362243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617368 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.000 local terms energy: -164.672495 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -47.973 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870066 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.015 local terms energy: -161.103979 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.401638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817702 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.127 local terms energy: -153.977047 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.958 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -579.914050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537378 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.868128 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -581.909089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617127 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -145.572299 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -544.838455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294804 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -156.285 Base-Backbone interact. energy: 0.299 local terms energy: -136.968583 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -526.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417240 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -157.956 Base-Backbone interact. energy: 3.016 local terms energy: -122.035837 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -38.642 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -509.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056776 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -148.173 Base-Backbone interact. energy: 1.281 local terms energy: -137.612229 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.082270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163215 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.002 local terms energy: -160.859364 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -610.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339157 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.893150 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.238 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.055713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218662 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.008 local terms energy: -161.688133 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.666 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -594.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684828 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.156 local terms energy: -159.359635 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -599.228547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327638 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.000358 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -593.564827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691906 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.279 local terms energy: -151.204444 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -533.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.353723 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -146.405 Base-Backbone interact. energy: 0.853 local terms energy: -143.837823 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -572.022760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192426 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -166.875 Base-Backbone interact. energy: -1.142 local terms energy: -139.104827 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -522.102217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370589 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -155.510 Base-Backbone interact. energy: 2.059 local terms energy: -119.238879 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -501.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.365330 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.673 local terms energy: -125.798022 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -611.375155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.375155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.582769 (E_RNA) where: Base-Base interactions energy: -449.180 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.280 local terms energy: -162.122136 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.179 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -611.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990464 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.004 local terms energy: -164.494248 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.578 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -605.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972955 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.082 local terms energy: -163.208883 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -595.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519274 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -147.022633 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.365 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -599.719739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863903 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.002 local terms energy: -157.575890 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.841 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870919 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.282 local terms energy: -147.775969 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -538.279240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.279240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547278 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -161.133 Base-Backbone interact. energy: 3.145 local terms energy: -135.728856 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -522.617345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045429 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -147.331 Base-Backbone interact. energy: 3.059 local terms energy: -129.227611 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554347 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.001 local terms energy: -131.382949 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -495.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262091 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -147.294 Base-Backbone interact. energy: -1.305 local terms energy: -114.302206 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.627495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764612 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.157 local terms energy: -166.234104 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -614.486527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809616 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.001 local terms energy: -159.579114 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.786 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -608.691775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.691775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097381 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.041 local terms energy: -166.669065 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.669 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.474044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739809 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.000 local terms energy: -163.041067 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.620273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110069 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.002 local terms energy: -161.009249 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.533 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -583.109516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477369 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.006 local terms energy: -152.965304 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -537.452452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573091 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -152.329 Base-Backbone interact. energy: 5.829 local terms energy: -146.050504 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -524.682598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981355 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -153.118 Base-Backbone interact. energy: 2.310 local terms energy: -131.177686 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -566.389665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530906 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.000 local terms energy: -143.763470 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.510 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -500.893795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.893795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632984 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.567 local terms energy: -115.168945 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -35.706 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -615.909915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.909915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.989442 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.001 local terms energy: -162.902001 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -49.884 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.993364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.993364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381850 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.044 local terms energy: -168.358701 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.636 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -607.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521865 (E_RNA) where: Base-Base interactions energy: -450.699 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.000 local terms energy: -156.822803 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -594.562255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633682 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.576 local terms energy: -160.854351 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.989 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -597.867604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336641 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.000 local terms energy: -161.893023 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.162 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816056 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.326 local terms energy: -147.640556 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -538.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.676058 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -149.075 Base-Backbone interact. energy: 0.489 local terms energy: -144.210646 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -568.229200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550341 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -152.123069 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.027 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -535.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811417 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -148.257 Base-Backbone interact. energy: 3.996 local terms energy: -130.704877 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -491.279579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040239 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.502 local terms energy: -127.605892 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -38.539 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.555616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.801875 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.003 local terms energy: -167.251048 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.016 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -611.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722750 (E_RNA) where: Base-Base interactions energy: -447.476 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.043 local terms energy: -164.204261 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -600.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883916 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.001 local terms energy: -162.255952 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -595.632250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895167 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.243 local terms energy: -160.793166 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.921 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -583.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377826 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.003 local terms energy: -148.808972 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -577.427230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850650 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.000 local terms energy: -146.329277 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -562.401429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599046 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.003 local terms energy: -145.965434 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -45.568 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -523.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520625 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -138.605 Base-Backbone interact. energy: 2.031 local terms energy: -136.915835 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.603 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -543.318669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797947 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -159.483 Base-Backbone interact. energy: 2.248 local terms energy: -130.582458 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -506.749891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114154 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -142.741 Base-Backbone interact. energy: 4.639 local terms energy: -131.989381 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -618.804055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.804055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.150883 (E_RNA) where: Base-Base interactions energy: -449.248 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.004 local terms energy: -169.899204 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -622.134253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.134253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.346761 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.003 local terms energy: -166.817050 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.124 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.773312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315290 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.003 local terms energy: -156.563574 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -596.476595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976473 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.001 local terms energy: -157.511766 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -592.368397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789409 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.000 local terms energy: -151.954800 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.335365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412755 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.280 local terms energy: -145.772569 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -576.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610214 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.075 local terms energy: -142.977045 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -47.086 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: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -515.702251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455840 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -142.551 Base-Backbone interact. energy: 9.713 local terms energy: -133.464015 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -38.663 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -527.829107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650713 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.134 local terms energy: -138.839272 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -498.971330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.971330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429470 (E_RNA) where: Base-Base interactions energy: -366.198 where: short stacking energy: -143.450 Base-Backbone interact. energy: 1.480 local terms energy: -134.712061 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -36.244 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -621.002869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.002869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.087925 (E_RNA) where: Base-Base interactions energy: -457.541 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.546390 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -603.466902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596261 (E_RNA) where: Base-Base interactions energy: -446.674 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.003 local terms energy: -156.919263 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.824 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: 366 Temperature: 1.000000 Total energy: -595.597445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102823 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.000 local terms energy: -159.859397 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.086923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282319 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.002 local terms energy: -143.990788 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -589.308438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365382 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.592 local terms energy: -154.831847 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -588.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373482 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -176.935 Base-Backbone interact. energy: -0.000 local terms energy: -146.211928 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -572.060457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572344 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.046 local terms energy: -153.485034 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -48.831 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -514.055543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.208919 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.138 local terms energy: -132.303096 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -524.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487603 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -143.408 Base-Backbone interact. energy: 1.779 local terms energy: -130.750154 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -500.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488248 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.398 local terms energy: -136.919938 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 3.285 (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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -623.445570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.445570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.557916 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.001 local terms energy: -161.899954 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.595 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086456 (E_RNA) where: Base-Base interactions energy: -447.375 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.225 local terms energy: -160.486205 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.875 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.043278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267859 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.007 local terms energy: -160.025261 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -585.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799718 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.006 local terms energy: -152.544877 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -583.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353198 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.010 local terms energy: -136.036433 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -50.178 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -575.149792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625386 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.042 local terms energy: -152.243317 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675140 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.054 local terms energy: -146.011078 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -527.840092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840818 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -151.361 Base-Backbone interact. energy: 0.538 local terms energy: -136.849404 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -505.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182940 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -136.477 Base-Backbone interact. energy: 0.683 local terms energy: -131.546916 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -494.693633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.693633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019457 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.146 local terms energy: -128.420983 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -35.836 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -614.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.319877 (E_RNA) where: Base-Base interactions energy: -450.591 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.727956 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -613.145662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474491 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.655407 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -597.606373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089117 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.243 local terms energy: -159.507702 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -594.341462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552362 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.014 local terms energy: -145.749947 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.128 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -585.034013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851824 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.041 local terms energy: -156.713864 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.729989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296645 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.012 local terms energy: -147.534529 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.901 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -588.882247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917566 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -152.172759 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -540.841545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085622 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -149.447 Base-Backbone interact. energy: 1.153 local terms energy: -135.497128 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.991 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -507.563659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325216 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -139.183 Base-Backbone interact. energy: 0.386 local terms energy: -134.835168 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.779 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -481.078191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.444972 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.513 local terms energy: -109.222711 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.367 (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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -618.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436401 (E_RNA) where: Base-Base interactions energy: -450.811 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.206 local terms energy: -169.444239 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -617.072588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277855 (E_RNA) where: Base-Base interactions energy: -450.089 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.007 local terms energy: -167.181268 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755259 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.004 local terms energy: -151.533358 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650936 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.157 local terms energy: -157.690170 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.495 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.051325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166187 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.300 local terms energy: -144.834300 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -588.192950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433422 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.005 local terms energy: -154.167715 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -573.338393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527303 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -145.344598 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -531.964211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.964211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376977 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -149.994 Base-Backbone interact. energy: 0.722 local terms energy: -140.893242 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -502.559619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.559619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235150 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.619 local terms energy: -129.249153 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.741 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -478.461298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404226 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.274 local terms energy: -117.710544 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 2.943 (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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.275607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331955 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.021 local terms energy: -167.890622 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -617.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.196466 (E_RNA) where: Base-Base interactions energy: -450.104 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.238 local terms energy: -168.690359 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -596.958124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224610 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.002 local terms energy: -149.917229 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -595.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248766 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.549858 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.736 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -586.339644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720789 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.239 local terms energy: -157.227629 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653621 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.085 local terms energy: -144.495142 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -45.521 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -519.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.577509 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -148.911 Base-Backbone interact. energy: 1.804 local terms energy: -133.843258 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -564.843695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665319 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.159 local terms energy: -148.861968 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -495.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352088 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -131.971 Base-Backbone interact. energy: 2.016 local terms energy: -127.867283 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.371 (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: 370 Temperature: 1.350000 Total energy: -493.865849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.865849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698433 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -133.974 Base-Backbone interact. energy: 0.269 local terms energy: -132.836733 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.909237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.909237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057016 (E_RNA) where: Base-Base interactions energy: -457.978 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.123 local terms energy: -152.126943 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -614.872953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046035 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.273057 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -601.966399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118758 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.000 local terms energy: -156.985141 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.152 (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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -602.096103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319373 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.001 local terms energy: -157.906570 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.412 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -590.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902959 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -167.429 Base-Backbone interact. energy: 0.615 local terms energy: -152.530473 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -583.380327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078718 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.280 local terms energy: -148.587254 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.852 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -533.118204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927055 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -154.277 Base-Backbone interact. energy: 3.474 local terms energy: -142.304859 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -563.141459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468550 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.053 local terms energy: -138.136096 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.894 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -492.744484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.744484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464671 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.439 local terms energy: -133.620375 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -502.884887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996748 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.200 local terms energy: -117.580054 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.112 (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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -618.889437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.889437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013149 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.001 local terms energy: -167.046191 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.833 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -602.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.832994 (E_RNA) where: Base-Base interactions energy: -449.277 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.041 local terms energy: -154.037178 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.640173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832164 (E_RNA) where: Base-Base interactions energy: -446.724 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.004 local terms energy: -159.104306 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -598.043341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241345 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.000 local terms energy: -158.062802 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -586.469102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694651 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.003 local terms energy: -154.283582 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -587.095789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785610 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.002 local terms energy: -160.592868 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.966 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.611349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667963 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.006 local terms energy: -144.324958 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -45.819 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -525.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278438 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -148.380 Base-Backbone interact. energy: 1.124 local terms energy: -136.688955 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -514.193689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489083 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.830 local terms energy: -128.878046 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -36.430 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -485.871717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689113 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -128.007 Base-Backbone interact. energy: 0.127 local terms energy: -132.062948 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -615.032073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.032073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.155031 (E_RNA) where: Base-Base interactions energy: -454.806 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.003 local terms energy: -160.346190 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -605.679420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770996 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.122 local terms energy: -154.052894 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.976791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997440 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.001 local terms energy: -154.332577 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -605.438029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630192 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.726 local terms energy: -165.886524 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -580.771750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319051 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.004 local terms energy: -151.443907 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -592.516389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049963 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.004 local terms energy: -155.217175 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.427 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -572.774794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545103 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.286 local terms energy: -154.100475 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -516.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.545130 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.709 local terms energy: -128.688347 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.211426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729425 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -142.341 Base-Backbone interact. energy: 2.552 local terms energy: -129.202789 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -443.816895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.549618 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -122.686 Base-Backbone interact. energy: 1.049 local terms energy: -117.031386 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -616.462022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.462022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.751184 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.000 local terms energy: -171.558242 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.318379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444719 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.279 local terms energy: -162.237475 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.078 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -598.965870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.435398 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.796195 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.365 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571025 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.000 local terms energy: -158.099858 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -592.949657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125634 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.279 local terms energy: -160.119748 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -585.618699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295667 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.008 local terms energy: -147.794671 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -575.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234646 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.006 local terms energy: -149.335393 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -510.130652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.690125 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -137.750 Base-Backbone interact. energy: 2.732 local terms energy: -132.785041 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -510.213515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.213515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900289 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.048 local terms energy: -130.769390 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -496.522179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.522179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463624 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -137.823 Base-Backbone interact. energy: 0.571 local terms energy: -122.286465 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -611.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.389929 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.002 local terms energy: -166.495567 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.298841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545961 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.002 local terms energy: -157.277194 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -608.338850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426696 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.122 local terms energy: -164.312837 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.536546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758128 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -161.306970 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -600.032547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103369 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.001 local terms energy: -162.172054 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.876 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: 375 Temperature: 1.150000 Total energy: -582.103792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339406 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.001 local terms energy: -144.652143 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.077 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -578.870274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415865 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.001 local terms energy: -154.135869 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -527.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.914058 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.150 local terms energy: -139.046959 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -40.511 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -511.447480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.393421 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -142.555 Base-Backbone interact. energy: 0.099 local terms energy: -129.945433 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -509.218413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.218413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853905 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -148.519 Base-Backbone interact. energy: 3.555 local terms energy: -123.279831 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -614.453465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168244 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.290 local terms energy: -175.084217 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.746692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888677 (E_RNA) where: Base-Base interactions energy: -447.871 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.000 local terms energy: -161.001118 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -590.767840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280202 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.004 local terms energy: -153.509447 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.467 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -592.387738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409650 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.041 local terms energy: -148.142327 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -587.161423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475081 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.126 local terms energy: -150.456445 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.284 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -581.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227129 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -166.942 Base-Backbone interact. energy: 0.143 local terms energy: -148.945074 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -574.209268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455400 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.773 local terms energy: -146.232308 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -527.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957363 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.123 local terms energy: -140.164415 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.691 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -522.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.114208 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -146.183 Base-Backbone interact. energy: 2.940 local terms energy: -131.029435 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -497.701920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665764 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.743 local terms energy: -125.313356 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -618.950970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.950970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.030352 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -174.975196 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -607.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620912 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.611742 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -607.701119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984844 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.010 local terms energy: -162.478449 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.719222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045019 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.003 local terms energy: -156.641211 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -589.005393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375884 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.000 local terms energy: -155.104361 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.617368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074560 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.001 local terms energy: -150.457375 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -576.255947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530451 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.002 local terms energy: -149.008546 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.933 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -536.631225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.631225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.581038 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -145.762 Base-Backbone interact. energy: 0.884 local terms energy: -138.886619 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -510.092251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870244 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.148 local terms energy: -129.522301 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.176145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734677 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.304 local terms energy: -118.606094 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.510419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562361 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -166.708228 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -610.834727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977962 (E_RNA) where: Base-Base interactions energy: -451.728 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.000 local terms energy: -159.249774 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045444 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.192 local terms energy: -150.559483 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -592.012714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699860 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.002 local terms energy: -146.318951 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -592.640118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806017 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.283 local terms energy: -157.756344 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -579.327452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522857 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.004 local terms energy: -148.379746 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.843332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195441 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.042 local terms energy: -144.277626 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.653 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -536.290206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976064 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.044 local terms energy: -135.893761 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -512.289677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941699 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.878 local terms energy: -132.357339 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -497.868600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771140 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -143.149 Base-Backbone interact. energy: 2.547 local terms energy: -125.920808 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -608.554877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835318 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.041 local terms energy: -155.905960 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -617.851917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.851917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.165026 (E_RNA) where: Base-Base interactions energy: -451.329 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.001 local terms energy: -166.834587 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.903 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -614.871807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.144591 (E_RNA) where: Base-Base interactions energy: -457.163 where: short stacking energy: -180.722 Base-Backbone interact. energy: -0.042 local terms energy: -157.939642 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -597.376971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675642 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.000 local terms energy: -152.657311 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.775 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.696060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054448 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.247 local terms energy: -147.178802 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494512 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -155.923566 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -587.523985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050474 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.581 local terms energy: -161.699766 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -543.217647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753336 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.002 local terms energy: -142.891925 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -40.962 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -498.299515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535477 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.405 local terms energy: -128.245220 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -505.522015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.522015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.085589 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -141.819 Base-Backbone interact. energy: 0.659 local terms energy: -127.863640 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -618.650981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.650981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.761589 (E_RNA) where: Base-Base interactions energy: -452.899 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.174 local terms energy: -165.688826 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.748 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.731643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882108 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -178.043 Base-Backbone interact. energy: -0.243 local terms energy: -152.692192 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -598.533861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620392 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.043 local terms energy: -158.906046 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.743 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -598.396948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541545 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.042 local terms energy: -158.404260 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.267397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337507 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -151.757974 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -580.361090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606893 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -139.299242 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -592.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824389 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.983878 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -45.887 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -526.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.264260 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -149.460 Base-Backbone interact. energy: 1.575 local terms energy: -132.865372 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.070 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -541.053452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.053452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533126 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.535 local terms energy: -134.992624 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -463.766474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.766474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452143 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -135.477 Base-Backbone interact. energy: 1.480 local terms energy: -119.968872 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.686 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.542269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.935369 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.042 local terms energy: -158.977258 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.504 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -612.367016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416828 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.198 local terms energy: -157.920673 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -53.207 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -604.038538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204915 (E_RNA) where: Base-Base interactions energy: -450.266 where: short stacking energy: -176.996 Base-Backbone interact. energy: -0.156 local terms energy: -153.918728 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -604.477500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496375 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.000 local terms energy: -156.719847 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.921547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203459 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.283 local terms energy: -150.654364 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -591.083269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285472 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.002 local terms energy: -144.664144 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.877994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141636 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.001 local terms energy: -147.095493 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -533.147649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595584 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -149.638 Base-Backbone interact. energy: 0.884 local terms energy: -140.480098 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -528.983953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.758203 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -154.395 Base-Backbone interact. energy: 2.804 local terms energy: -129.855174 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -482.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873892 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -135.042 Base-Backbone interact. energy: 2.677 local terms energy: -116.304799 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -613.722198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.722198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.989840 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.412 local terms energy: -163.247190 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.712 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: 382 Temperature: 0.950000 Total energy: -607.886541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892583 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.164 local terms energy: -161.694461 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -601.480431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624835 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.001 local terms energy: -158.661809 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.551581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792035 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.045 local terms energy: -157.707779 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.863 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -588.382913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852185 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.042 local terms energy: -157.311312 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.509 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.092768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655644 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.806215 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -539.665818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183548 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.124 local terms energy: -132.237924 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -567.012859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.012859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506638 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.013 local terms energy: -144.093511 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -49.260 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -525.510319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889348 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.334 local terms energy: -126.916861 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.352 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -505.371938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132361 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -147.842 Base-Backbone interact. energy: 3.943 local terms energy: -114.297522 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.395 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -613.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.259259 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.001 local terms energy: -169.711937 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -607.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482828 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.002 local terms energy: -161.382955 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -51.875 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -601.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484205 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.006 local terms energy: -170.140157 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.176 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -594.170738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628589 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.412 local terms energy: -158.891288 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.936393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208485 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -147.111754 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499473 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.728660 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -542.615187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.934523 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -157.165 Base-Backbone interact. energy: 1.863 local terms energy: -135.237664 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.742 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -571.331795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704329 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.122 local terms energy: -149.863509 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -546.931770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.626240 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.204 local terms energy: -143.461191 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.694 (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: 383 Temperature: 1.350000 Total energy: -539.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325059 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -145.141 Base-Backbone interact. energy: -1.002 local terms energy: -145.546103 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.826739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967685 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.006 local terms energy: -165.064880 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -610.969568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.752864 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.003 local terms energy: -159.151419 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -604.750194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996194 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.178 local terms energy: -163.524450 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -599.285578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665168 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.004 local terms energy: -164.138840 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -584.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685773 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.006 local terms energy: -154.699307 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -581.679753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133250 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -144.611286 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -580.116909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272247 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.004 local terms energy: -147.818636 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -569.394207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583116 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.012 local terms energy: -150.882653 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.380 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -506.472373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.472373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521470 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -146.263 Base-Backbone interact. energy: 1.347 local terms energy: -127.056702 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.174 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -534.570344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.570344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293153 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.049 local terms energy: -144.177401 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -618.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.981991 (E_RNA) where: Base-Base interactions energy: -455.761 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.219989 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.788 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -607.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181281 (E_RNA) where: Base-Base interactions energy: -454.276 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -152.904841 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -603.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836122 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.004 local terms energy: -162.272024 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.233 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.462132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873911 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.003 local terms energy: -155.186530 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.511 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578225 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -152.406461 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -584.843638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935184 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -161.334 Base-Backbone interact. energy: 0.019 local terms energy: -149.187202 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -567.428241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310592 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.019 local terms energy: -150.336412 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -48.557 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -535.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904287 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -151.998 Base-Backbone interact. energy: 3.428 local terms energy: -138.785457 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.282331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936306 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.005 local terms energy: -138.910292 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.982 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -536.497460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710462 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.025 local terms energy: -136.829650 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -44.437 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -616.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.817976 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.000 local terms energy: -165.227799 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.351675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236015 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.469 local terms energy: -161.067958 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -597.094445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604581 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.575 local terms energy: -156.356682 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -591.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432840 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.586868 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -595.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115166 (E_RNA) where: Base-Base interactions energy: -450.619 where: short stacking energy: -178.302 Base-Backbone interact. energy: -0.001 local terms energy: -145.679421 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -588.426317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828861 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -152.289002 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.833 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -566.908241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180222 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.047 local terms energy: -139.965989 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -50.157 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -537.381171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.381171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130420 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.197 local terms energy: -138.980910 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.050 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -551.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835647 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.002 local terms energy: -146.493488 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.787 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -518.281044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291747 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.004 local terms energy: -133.854722 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 1.011 (S_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: 387 Temperature: 0.900000 Total energy: -628.836001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.836001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.120886 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.157 local terms energy: -169.355497 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -609.035307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293117 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.000 local terms energy: -172.542731 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -608.250864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.250864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430465 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.244 local terms energy: -164.002995 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -50.188 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729294 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.223 local terms energy: -148.043278 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -586.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978185 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.289 local terms energy: -150.938125 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753188 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.160 local terms energy: -161.740611 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -51.096 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -575.924468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984151 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.002 local terms energy: -147.243821 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -49.736 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -576.080810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166063 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.455 local terms energy: -152.543793 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -47.589 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -528.231777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488602 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -150.455 Base-Backbone interact. energy: -1.434 local terms energy: -126.758194 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -520.543745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.543745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.869425 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.002 local terms energy: -139.894355 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -46.756 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -625.161491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.161491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.284094 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.001 local terms energy: -178.524450 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -53.193 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -613.967731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.282335 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.042 local terms energy: -166.860925 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.379125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447393 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -162.742 Base-Backbone interact. energy: 1.671 local terms energy: -159.466477 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -51.267 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -608.877592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969826 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.045 local terms energy: -162.680539 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -581.700051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890678 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -152.263122 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -578.891514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006858 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.004 local terms energy: -146.956865 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -575.413598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.413598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725838 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.656 local terms energy: -151.318979 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.035791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171312 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.017 local terms energy: -135.743655 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.374 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -533.011382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.011382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535832 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.088 local terms energy: -117.944688 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -517.230943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.230943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770130 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -149.865 Base-Backbone interact. energy: 0.946 local terms energy: -129.409588 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -34.177 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -617.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856417 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.001 local terms energy: -178.315175 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.651 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -602.270595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579230 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.371838 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -605.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986309 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.238 local terms energy: -162.078118 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.221 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664105 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.160 local terms energy: -151.194840 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.227 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -594.503749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675860 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.067 local terms energy: -154.717400 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.288 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -576.097063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374062 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.009 local terms energy: -144.923475 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -567.836535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090503 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.003 local terms energy: -141.179162 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -561.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868729 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.006 local terms energy: -138.785374 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -560.394704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761610 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.017 local terms energy: -139.116197 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.038 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -501.895105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887682 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -133.457 Base-Backbone interact. energy: 1.140 local terms energy: -133.979093 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -40.681 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -616.582558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.582558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.886708 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.280 local terms energy: -169.094674 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.769 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: 390 Temperature: 0.950000 Total energy: -604.229986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461307 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.298214 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.853 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -604.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236913 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.609 local terms energy: -162.522587 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.885961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241004 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.081 local terms energy: -154.589568 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -594.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043097 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.241 local terms energy: -155.382571 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -582.000933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151016 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.003 local terms energy: -148.060687 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.052 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -568.255311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819862 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.001 local terms energy: -141.963320 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -563.010586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131715 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.002 local terms energy: -138.585500 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -575.835404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892848 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.166 local terms energy: -147.799128 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.713 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -531.007632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809363 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -150.653 Base-Backbone interact. energy: 1.917 local terms energy: -132.573338 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.041 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -622.939680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.939680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.075668 (E_RNA) where: Base-Base interactions energy: -455.604 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.004 local terms energy: -167.467730 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.342156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.342156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664520 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.282 local terms energy: -160.681630 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.263 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -603.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157651 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.632 local terms energy: -156.026323 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -595.952303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.210797 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.008 local terms energy: -150.471603 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -578.736279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818197 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.083 local terms energy: -147.348726 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -49.416 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -582.064662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581897 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.128 local terms energy: -160.773913 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -587.628676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757652 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.591 local terms energy: -157.552729 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.877 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -554.359662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797514 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.005 local terms energy: -144.977127 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -553.327492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303503 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.001 local terms energy: -134.911148 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.064 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -534.907959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.814584 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.123 local terms energy: -133.544909 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -39.483 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508754 (E_RNA) where: Base-Base interactions energy: -450.494 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.044 local terms energy: -160.970656 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.690 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -616.468115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.468115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.902391 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.873 local terms energy: -164.087329 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -597.149093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386508 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.000 local terms energy: -167.536641 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -596.229336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709799 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.000 local terms energy: -159.346070 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -47.022 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -590.321162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742964 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.008 local terms energy: -155.306331 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.057333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456343 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.415 local terms energy: -143.477472 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.832908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226871 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.006 local terms energy: -144.081789 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.454055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741588 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -144.353134 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.730 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -536.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622151 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -153.802 Base-Backbone interact. energy: 1.505 local terms energy: -137.886121 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -542.126235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076567 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.005 local terms energy: -129.236697 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -612.537842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.537842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753519 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.240 local terms energy: -162.766248 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -611.706912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845230 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.627319 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.142 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -603.874036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235458 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.587 local terms energy: -162.422335 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.628 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -599.915209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981559 (E_RNA) where: Base-Base interactions energy: -448.680 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.043 local terms energy: -151.258944 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.061 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -586.516931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159242 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -164.421000 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.512 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -580.214142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886133 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.559 local terms energy: -150.796838 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -564.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236036 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.002 local terms energy: -138.247095 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -543.843096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616964 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -149.298 Base-Backbone interact. energy: 5.450 local terms energy: -141.042977 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -39.774 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -552.107968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322979 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.001 local terms energy: -141.887065 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -48.689 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -538.670551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.716124 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.914 local terms energy: -126.499433 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -47.281 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -619.441110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.441110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.110906 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.041 local terms energy: -176.455460 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -53.191 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.613356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132277 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.577 local terms energy: -159.925496 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.068 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -605.672083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723847 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.000 local terms energy: -168.860456 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -596.109234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219548 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.002 local terms energy: -152.495406 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.571 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583953 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.575 local terms energy: -148.526442 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -581.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145994 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.002 local terms energy: -137.377339 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -546.051901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.051901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477718 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -159.212 Base-Backbone interact. energy: 6.456 local terms energy: -139.805637 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.701477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123659 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.001 local terms energy: -132.675275 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -51.086 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -545.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796900 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.002 local terms energy: -124.281877 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.916 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -540.343475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845224 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.005 local terms energy: -132.654195 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -619.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.562299 (E_RNA) where: Base-Base interactions energy: -447.688 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.125 local terms energy: -172.874462 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.640 (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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -609.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874132 (E_RNA) where: Base-Base interactions energy: -449.218 where: short stacking energy: -182.196 Base-Backbone interact. energy: -0.002 local terms energy: -160.654062 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -51.455 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: 395 Temperature: 1.000000 Total energy: -603.075041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137971 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.042 local terms energy: -163.388764 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.155 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -601.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715301 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.000 local terms energy: -157.646976 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.887 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -600.329762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617193 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -157.930632 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.830326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093479 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.575 local terms energy: -148.852947 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.711 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: 395 Temperature: 1.200000 Total energy: -531.115731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724530 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -145.429 Base-Backbone interact. energy: 1.844 local terms energy: -136.340701 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.565 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -564.167760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.167760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676800 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.000 local terms energy: -151.974964 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -553.825182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309646 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.003 local terms energy: -145.707958 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.339 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -558.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782211 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.124 local terms energy: -133.664244 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -47.132 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -612.359339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687121 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.000 local terms energy: -166.913220 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.919 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -612.699948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.699948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474134 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.000 local terms energy: -173.781001 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.085 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.643985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677680 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.042 local terms energy: -156.861568 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -46.774 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -598.108750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865315 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.065 local terms energy: -158.435801 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.513 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -590.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485805 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.001 local terms energy: -151.601663 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -582.712411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965766 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.580 local terms energy: -149.842735 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.024 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -572.771574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910160 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.004 local terms energy: -152.579202 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -531.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590601 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.228 local terms energy: -140.374246 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -553.444261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759709 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.634 local terms energy: -149.483289 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -542.252447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072934 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.001 local terms energy: -137.900260 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -47.085 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -618.567292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.567292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.745198 (E_RNA) where: Base-Base interactions energy: -454.222 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.001 local terms energy: -164.522798 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.152 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -613.598764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.598764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777797 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.427402 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -603.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904602 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.002 local terms energy: -164.634441 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -599.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027198 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.000 local terms energy: -162.038731 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.515 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -588.973361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361295 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.166 local terms energy: -158.477714 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.876 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -577.290183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525645 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.160 local terms energy: -145.384566 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.871 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: 397 Temperature: 1.200000 Total energy: -565.478477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789999 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.013 local terms energy: -144.832421 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -553.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569257 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.634 local terms energy: -135.088565 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -532.935568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.935568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891969 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.669 local terms energy: -132.332736 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.554 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: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -557.618688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356755 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.160 local terms energy: -133.562649 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -47.147 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -613.511493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.511493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947243 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.002 local terms energy: -162.629397 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.613 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -611.388192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585269 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.002 local terms energy: -159.567977 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -51.187 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.465173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900287 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -165.133 Base-Backbone interact. energy: 0.029 local terms energy: -163.626684 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -52.165 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.866595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380461 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.405723 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -587.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597845 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.579 local terms energy: -151.304215 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -582.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162243 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -154.736224 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.913989 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.068 local terms energy: -136.673552 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -42.743 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -554.986639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388963 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.002 local terms energy: -130.127322 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -558.185585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.901793 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.001 local terms energy: -142.890133 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.729 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -525.008781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731377 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -148.055 Base-Backbone interact. energy: 0.107 local terms energy: -135.346278 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -38.769 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -620.126627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.126627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.598730 (E_RNA) where: Base-Base interactions energy: -450.857 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.005 local terms energy: -169.736848 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.865 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941484 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.447 local terms energy: -158.979071 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.121 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: 399 Temperature: 1.000000 Total energy: -605.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457452 (E_RNA) where: Base-Base interactions energy: -447.201 where: short stacking energy: -176.056 Base-Backbone interact. energy: -0.000 local terms energy: -158.255607 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.168447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493950 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.043 local terms energy: -161.242446 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977676 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.810 local terms energy: -149.604168 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -583.807602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157695 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.923819 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.111 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -546.668031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.668031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380643 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.015 local terms energy: -143.114519 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -43.591 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -572.163697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356660 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.003 local terms energy: -159.162557 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -544.166372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.166372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739839 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.004 local terms energy: -128.027148 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -46.460 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -502.531491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795757 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -148.928 Base-Backbone interact. energy: 1.385 local terms energy: -111.206262 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -623.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.093853 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.165 local terms energy: -173.024613 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -615.082354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.082354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.130652 (E_RNA) where: Base-Base interactions energy: -455.476 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.000 local terms energy: -159.653980 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.940 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.856330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960189 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.283 local terms energy: -156.609358 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.069 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: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.508185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752366 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.800 local terms energy: -150.867105 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -50.707 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -593.524971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274401 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.260 local terms energy: -162.307995 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.758 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -596.434857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779297 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.000 local terms energy: -157.050198 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -52.615 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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -567.031402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486923 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.001 local terms energy: -141.420617 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.121 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -531.322932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.322932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.301525 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.016 local terms energy: -144.029949 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -523.684299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.684299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467947 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -136.468 Base-Backbone interact. energy: 1.626 local terms energy: -135.099784 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -35.866 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -499.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350732 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.244 local terms energy: -119.750758 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.948 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -619.456036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.553419 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.361 local terms energy: -167.403065 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -607.466574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.630881 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.673374 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -602.677400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309410 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.078 local terms energy: -162.322515 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.156914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494143 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.009 local terms energy: -154.068237 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -589.504525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572457 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.003 local terms energy: -153.325258 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -567.579024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210579 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.003 local terms energy: -140.624335 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.506015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850103 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.330 local terms energy: -140.780102 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -48.352 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.816292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608518 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.067 local terms energy: -136.638244 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -41.948 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: 401 Temperature: 1.300000 Total energy: -504.315656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.315656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.100835 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -143.782 Base-Backbone interact. energy: 0.561 local terms energy: -129.143364 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.803 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -502.571950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.571950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.619527 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.003 local terms energy: -125.982002 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -621.114870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.114870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.368010 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -175.543 Base-Backbone interact. energy: -0.001 local terms energy: -170.082345 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -52.661 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.814806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962325 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.284 local terms energy: -161.104199 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -609.463324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.463324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691331 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.002 local terms energy: -162.810007 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.963 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -599.958066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170383 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.360 local terms energy: -160.215894 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733076 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.006 local terms energy: -147.685651 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.450 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -573.126129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533772 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.240 local terms energy: -148.558452 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.585 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -542.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862154 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.316 local terms energy: -131.825300 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -580.020785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483730 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.000 local terms energy: -143.883857 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -529.445798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.445798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768018 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.281 local terms energy: -122.786494 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -42.820 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: 402 Temperature: 1.350000 Total energy: -494.607702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650791 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -143.979 Base-Backbone interact. energy: 1.235 local terms energy: -122.166040 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 5.043 (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: 403 Temperature: 0.900000 Total energy: -614.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191234 (E_RNA) where: Base-Base interactions energy: -454.854 where: short stacking energy: -176.734 Base-Backbone interact. energy: -0.212 local terms energy: -160.124851 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.764 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.336612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448721 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.002 local terms energy: -158.849741 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.835807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.835807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044552 (E_RNA) where: Base-Base interactions energy: -447.822 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.003 local terms energy: -154.219067 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.389 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -594.364770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480503 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.004 local terms energy: -155.190959 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.781 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -591.300241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368755 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.290 local terms energy: -155.240026 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -548.371098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.186000 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -158.604 Base-Backbone interact. energy: 0.311 local terms energy: -127.147208 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -569.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838474 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -162.642 Base-Backbone interact. energy: 0.785 local terms energy: -141.188146 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -529.898349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290235 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.001 local terms energy: -134.247558 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 3.392 (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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -564.366072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582815 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.001 local terms energy: -143.047180 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.294 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -477.000416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.000416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731314 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -139.258 Base-Backbone interact. energy: 2.383 local terms energy: -122.375069 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -618.562352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.655432 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.002 local terms energy: -164.007764 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -47.691 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -609.984613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.344902 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.697 local terms energy: -165.954719 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -602.194787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573357 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -178.300 Base-Backbone interact. energy: -0.000 local terms energy: -150.398767 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -601.017445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279987 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.004 local terms energy: -162.218735 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -589.629049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045640 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -164.665 Base-Backbone interact. energy: 1.550 local terms energy: -157.180555 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.417 (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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -554.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670343 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.008 local terms energy: -141.966048 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -571.252589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842322 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.006 local terms energy: -152.343787 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -536.823881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034310 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.048 local terms energy: -142.603009 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -564.113416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529402 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -159.779 Base-Backbone interact. energy: 0.736 local terms energy: -147.916144 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.719 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: 404 Temperature: 1.350000 Total energy: -471.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.705359 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.170 local terms energy: -111.557557 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -38.718 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -618.146378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.349401 (E_RNA) where: Base-Base interactions energy: -453.573 where: short stacking energy: -170.681 Base-Backbone interact. energy: 1.465 local terms energy: -166.242029 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -611.390488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.676243 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.197 local terms energy: -166.604531 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.869 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -605.088996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223869 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.003 local terms energy: -159.710975 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.351 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -600.802812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985797 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.043 local terms energy: -161.448506 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.289 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -589.234635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488288 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.001 local terms energy: -147.528080 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.646 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.576539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919916 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.004 local terms energy: -149.135273 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -48.005 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -545.742799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683705 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.020 local terms energy: -141.318124 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -566.078359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691482 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.020 local terms energy: -146.024929 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -519.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.892353 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -148.690 Base-Backbone interact. energy: 1.493 local terms energy: -136.330436 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 1.060 (S_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: 405 Temperature: 1.350000 Total energy: -508.632486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.632486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281307 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -133.692 Base-Backbone interact. energy: 3.755 local terms energy: -129.438138 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -36.023 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -617.059806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.059806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.484040 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.002 local terms energy: -171.931102 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.542 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -607.785114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096038 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.219 local terms energy: -166.299519 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -610.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530807 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.004 local terms energy: -159.904200 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -598.511928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237112 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.015 local terms energy: -159.089182 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.658 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -580.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246935 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.122 local terms energy: -155.549426 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -590.031591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494623 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.004 local terms energy: -156.091948 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.065809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284234 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.041 local terms energy: -154.704119 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.135 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -541.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077782 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.001 local terms energy: -139.504009 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -513.174076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.174076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985476 (E_RNA) where: Base-Base interactions energy: -379.959 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.164 local terms energy: -134.862387 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -500.163162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.163162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622145 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.391 local terms energy: -127.343198 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -623.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.187513 (E_RNA) where: Base-Base interactions energy: -456.680 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.003 local terms energy: -167.505246 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -608.293824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501205 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.000 local terms energy: -170.843426 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -606.210167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705749 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.002 local terms energy: -163.324051 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.614 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.949319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016519 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.038 local terms energy: -151.777113 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.099201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401309 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.003 local terms energy: -163.757147 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -47.272 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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -586.507250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659301 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.157 local terms energy: -148.872516 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.483609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767647 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -144.307712 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -511.854285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897880 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.853 local terms energy: -127.085984 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.615 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -541.778469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203575 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.001 local terms energy: -131.362721 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -43.131 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -514.337560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305701 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.003 local terms energy: -129.238642 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -45.596 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -615.893683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.023633 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.003 local terms energy: -165.243298 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -614.215481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.215481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422765 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.221506 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -600.498233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969219 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.004 local terms energy: -166.228055 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.059935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311696 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.003 local terms energy: -151.834786 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -595.650599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808911 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.719131 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.363 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.614860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.614860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739919 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.003 local terms energy: -149.694771 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -583.364077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707528 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.006 local terms energy: -155.488917 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.802 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -498.752262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.160257 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.048 local terms energy: -128.798165 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -529.563897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525307 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.544 local terms energy: -145.681193 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.847 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -544.819463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.819463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708430 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.122 local terms energy: -136.410066 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.087698 (E_RNA) where: Base-Base interactions energy: -450.452 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.012 local terms energy: -160.623687 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.693764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.693764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373977 (E_RNA) where: Base-Base interactions energy: -446.512 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.280 local terms energy: -161.582894 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -599.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075157 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.003 local terms energy: -163.946202 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.079 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -606.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802070 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.003 local terms energy: -162.893071 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -580.396942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497545 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.001 local terms energy: -149.189597 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -587.316639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196105 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.886566 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -561.710481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474520 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.302 local terms energy: -144.596766 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.651 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -539.519753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.863621 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.070 local terms energy: -138.824959 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.910 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -487.454967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258924 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.315 local terms energy: -136.633807 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -539.551101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416034 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.006 local terms energy: -132.108921 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -611.920656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009168 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.001 local terms energy: -163.776155 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.246 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250749 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -151.626468 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.167 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -604.504684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831695 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.569 local terms energy: -161.313147 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.686386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921658 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -155.493461 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240689 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.000 local terms energy: -156.153791 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -583.110371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288189 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -149.010144 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -569.909220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190873 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.031 local terms energy: -145.465969 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -533.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764202 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.021 local terms energy: -143.345981 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -44.557 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -565.594930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737192 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.002 local terms energy: -137.417576 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -47.760 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -486.812242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.812242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227980 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.914 local terms energy: -122.652032 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -614.425346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735416 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.000 local terms energy: -167.004781 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.537 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -614.182581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.498692 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.291 local terms energy: -169.250224 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055271 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.003 local terms energy: -158.003261 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -601.810523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945815 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -159.938629 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.271 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.416344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790594 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.001 local terms energy: -154.186124 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.417 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -580.303717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363106 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.042 local terms energy: -158.769689 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.388095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752794 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.089 local terms energy: -145.983748 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.006 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -568.049737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410202 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.004 local terms energy: -145.605956 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -542.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190069 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.010 local terms energy: -136.773916 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.473 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -516.736562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.736562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.316794 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -147.246 Base-Backbone interact. energy: 2.463 local terms energy: -123.552949 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -38.939 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -618.533095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.533095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721871 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.296 local terms energy: -174.095628 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.632039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709707 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.421942 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -605.042087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513938 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.002 local terms energy: -161.178771 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.758 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953362 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.240 local terms energy: -149.743931 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.940 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -589.538423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162866 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.000 local terms energy: -162.065303 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -581.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576444 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.001 local terms energy: -154.566470 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.250 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -569.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329866 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.009 local terms energy: -154.414552 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -554.168205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021593 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.027 local terms energy: -149.162594 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -532.394963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931025 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.505 local terms energy: -133.639282 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -479.946808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.545066 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.960 local terms energy: -111.428011 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -31.100 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -623.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.153082 (E_RNA) where: Base-Base interactions energy: -457.266 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.001 local terms energy: -166.296520 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.785 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998647 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.156 local terms energy: -159.378621 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.004701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356059 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.002 local terms energy: -156.740971 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -598.732864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112183 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -162.410853 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -597.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800361 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.741789 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.697114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721221 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.000 local terms energy: -152.489965 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.368 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.883481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725882 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.001 local terms energy: -147.754083 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -535.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378146 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.309 local terms energy: -134.085928 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -558.950388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811951 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -136.640369 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -489.081951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.860887 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -129.755 Base-Backbone interact. energy: 0.312 local terms energy: -122.147215 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -609.233339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391808 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.000 local terms energy: -166.916911 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -614.678055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982470 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.174 local terms energy: -162.916819 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.304 (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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -605.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895215 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.211 local terms energy: -162.992657 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.869438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301702 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.002 local terms energy: -163.903863 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -48.997 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757864 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.024 local terms energy: -149.548295 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -589.899224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630362 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.016 local terms energy: -162.489470 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -540.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015100 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.003 local terms energy: -140.832598 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -568.025280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762434 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.004 local terms energy: -151.111979 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -558.459861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271331 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.001 local terms energy: -150.330355 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -506.429991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.429991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616870 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -143.518 Base-Backbone interact. energy: 0.184 local terms energy: -131.517319 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 3.187 (S_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: 415 Temperature: 0.900000 Total energy: -616.785828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.843476 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.003 local terms energy: -169.457254 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -607.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.223903 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.002 local terms energy: -162.581194 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.089089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231912 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.004 local terms energy: -159.822068 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -597.007774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581805 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.003 local terms energy: -155.908207 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -51.076 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -587.894692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117814 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.283 local terms energy: -140.215826 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.062920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.062920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545264 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -155.090981 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -548.343150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673643 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.046 local terms energy: -145.866510 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -40.568 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -569.421518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958695 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.316 local terms energy: -146.208301 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -554.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010514 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.288 local terms energy: -137.399676 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -45.957 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -518.556324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.275746 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.220 local terms energy: -119.431640 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -38.692 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -611.504676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.504676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.749033 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.043 local terms energy: -167.357638 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.352 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -614.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.147680 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.002 local terms energy: -167.213258 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.723815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059456 (E_RNA) where: Base-Base interactions energy: -452.431 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.002 local terms energy: -149.626633 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.711 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: 416 Temperature: 1.050000 Total energy: -593.543862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733498 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -148.524458 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -587.459541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334027 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.349494 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.824 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -575.320108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474103 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.313 local terms energy: -154.285976 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.203 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -575.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376302 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.003 local terms energy: -145.017113 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.083 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -531.422102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.954891 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.004 local terms energy: -138.222571 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -550.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060787 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.009 local terms energy: -129.603636 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.486 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: 416 Temperature: 1.350000 Total energy: -504.184764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.209996 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.105 local terms energy: -126.382028 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.833 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -619.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.964214 (E_RNA) where: Base-Base interactions energy: -455.040 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.001 local terms energy: -164.923278 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -617.004353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.083109 (E_RNA) where: Base-Base interactions energy: -455.178 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.003 local terms energy: -161.902187 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -600.111524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159277 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.001 local terms energy: -163.665550 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.174 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.042111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279803 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.006 local terms energy: -158.010180 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.075 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: 417 Temperature: 1.100000 Total energy: -580.897881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450507 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.219520 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.669 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -590.952873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169040 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.813 local terms energy: -149.857176 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.870 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: 417 Temperature: 1.200000 Total energy: -570.909435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183098 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.001 local terms energy: -149.957086 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -563.873954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187736 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.001 local terms energy: -141.351323 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.405 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -531.701559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793110 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.184 local terms energy: -130.344325 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -510.387173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819041 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.227 local terms energy: -129.383079 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -614.949922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.949922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302622 (E_RNA) where: Base-Base interactions energy: -449.255 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.122 local terms energy: -165.925721 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -611.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.849452 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -178.033 Base-Backbone interact. energy: -0.002 local terms energy: -161.190294 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -596.911876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289111 (E_RNA) where: Base-Base interactions energy: -445.086 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.125 local terms energy: -152.078431 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.426 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -594.909549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141209 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.123 local terms energy: -153.601270 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201592 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.127 local terms energy: -145.072975 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.789 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -588.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184767 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.156 local terms energy: -155.536857 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.474 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.012568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346312 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.081 local terms energy: -139.218391 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -44.396 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -573.169299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549380 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.290 local terms energy: -148.162040 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -46.325 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -495.589851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706023 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -148.137 Base-Backbone interact. energy: 2.578 local terms energy: -119.028782 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -518.208525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988983 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.013 local terms energy: -131.140780 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -611.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.966779 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.413 local terms energy: -164.281440 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.879 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: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -608.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329973 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.002 local terms energy: -167.775141 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.144429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.144429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479768 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.005 local terms energy: -162.143848 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -598.815482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107424 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.576 local terms energy: -159.316199 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.826 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -584.844790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120236 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.576 local terms energy: -148.017847 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -577.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546758 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -147.225403 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -568.545069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109546 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.239 local terms energy: -135.559120 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -45.087 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: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -551.510296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354570 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.005 local terms energy: -139.109301 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -509.450526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.450526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442578 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -148.819 Base-Backbone interact. energy: 0.795 local terms energy: -121.088525 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.992 (S_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: 419 Temperature: 1.350000 Total energy: -526.140777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308425 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.005 local terms energy: -129.585616 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -44.800 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.427594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.427594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808691 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.156 local terms energy: -170.850112 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.260774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685010 (E_RNA) where: Base-Base interactions energy: -453.668 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.002 local terms energy: -159.015728 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -599.247179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700537 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.668636 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.717 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.226152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512816 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.007 local terms energy: -162.633008 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020273 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.142 local terms energy: -141.176182 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -589.355447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966301 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.213 local terms energy: -156.735008 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.159 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -561.375574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483770 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.006 local terms energy: -146.616665 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -562.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746464 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.001 local terms energy: -145.142170 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -511.447402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956260 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.698 local terms energy: -124.424226 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.604 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -500.920733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.920733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338629 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.033 local terms energy: -133.434682 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -615.244411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.544911 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.002 local terms energy: -168.975462 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -613.001353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.291380 (E_RNA) where: Base-Base interactions energy: -453.660 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.044 local terms energy: -159.587667 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -49.526 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: 421 Temperature: 1.000000 Total energy: -605.180162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386504 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.211 local terms energy: -158.738865 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.473 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -597.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758666 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.000 local terms energy: -159.081017 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.859 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: 421 Temperature: 1.100000 Total energy: -585.323730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292284 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.399282 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -579.561371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730168 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.003 local terms energy: -154.857891 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -574.983633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009372 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.159 local terms energy: -142.447533 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.037 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -568.614100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001809 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.034 local terms energy: -148.378579 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.588 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -520.035575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022126 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -144.328 Base-Backbone interact. energy: 0.075 local terms energy: -135.235791 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -504.246924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916679 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.022 local terms energy: -136.218740 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.022611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.313159 (E_RNA) where: Base-Base interactions energy: -454.907 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.000 local terms energy: -157.405268 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -608.506102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671146 (E_RNA) where: Base-Base interactions energy: -449.662 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.008542 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -608.866459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241837 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.001 local terms energy: -159.516467 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -601.657807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875914 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.007 local terms energy: -164.984394 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -601.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650890 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.000 local terms energy: -167.195205 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -564.981670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692099 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.002 local terms energy: -144.153864 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -588.349309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653576 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.000 local terms energy: -166.698811 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.851 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -552.587696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060439 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.007 local terms energy: -138.357266 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -517.957268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780208 (E_RNA) where: Base-Base interactions energy: -385.909 where: short stacking energy: -141.254 Base-Backbone interact. energy: 1.881 local terms energy: -135.752447 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -506.246675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.246675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.559885 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.068 local terms energy: -125.757360 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -43.297 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -617.176280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.176280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517406 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.002 local terms energy: -161.727981 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.807822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038586 (E_RNA) where: Base-Base interactions energy: -448.472 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.002 local terms energy: -158.564567 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.278 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -601.542881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615928 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -158.022119 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.494 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -592.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773044 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.022886 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -591.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320592 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.000 local terms energy: -152.529662 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -592.673402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086508 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.003 local terms energy: -152.718994 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539186 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.000 local terms energy: -146.378351 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -530.773548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.345109 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.255 local terms energy: -133.843668 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -535.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030439 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.009 local terms energy: -143.533951 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -492.991606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708257 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.001 local terms energy: -128.436572 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.291333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387666 (E_RNA) where: Base-Base interactions energy: -457.322 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.002 local terms energy: -155.063879 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -609.504756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.698515 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.617527 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -591.878220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195297 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -153.617492 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.055 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -593.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589171 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.119 local terms energy: -159.942212 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -585.716623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228470 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.003 local terms energy: -155.111436 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -585.035030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341868 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -151.924478 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.845 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -579.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.191895 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.496 local terms energy: -142.818708 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.270 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: 424 Temperature: 1.250000 Total energy: -520.163289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963498 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -144.045 Base-Backbone interact. energy: 2.266 local terms energy: -144.608988 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -560.739482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922096 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.250 local terms energy: -140.255891 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -487.176347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658283 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.234 local terms energy: -142.694647 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 5.482 (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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030368 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -169.300397 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.082 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -608.686751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755574 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.000 local terms energy: -158.196541 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -598.511387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706446 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.928298 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -48.914 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.298826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762311 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.321 local terms energy: -159.107014 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -600.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414763 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.241 local terms energy: -152.006782 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -48.730 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -580.616366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788802 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.000 local terms energy: -159.837704 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.231 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -582.704490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972592 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.045 local terms energy: -139.800932 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -564.505232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794741 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -139.636134 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.274 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -527.274138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020522 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -142.472 Base-Backbone interact. energy: 5.659 local terms energy: -141.956464 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -42.901 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -476.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473138 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.558 local terms energy: -132.418867 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.007108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.133798 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.003 local terms energy: -159.669595 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.267 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -611.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205217 (E_RNA) where: Base-Base interactions energy: -453.067 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.002 local terms energy: -159.136300 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.097 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.172156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315186 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.282 local terms energy: -155.270308 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -594.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011835 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.553144 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.267 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -595.012871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420872 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -154.538207 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.376 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -584.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010398 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.370 local terms energy: -149.957465 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -576.601096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127106 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.001 local terms energy: -144.493981 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.832 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.967732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241425 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.049 local terms energy: -139.723488 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.030 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -489.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318571 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.061 local terms energy: -122.066725 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.236 (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: 426 Temperature: 1.350000 Total energy: -512.279666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947399 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -131.935 Base-Backbone interact. energy: -1.131 local terms energy: -135.156847 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -613.736049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085155 (E_RNA) where: Base-Base interactions energy: -452.987 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.096763 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.153 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.864141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.022197 (E_RNA) where: Base-Base interactions energy: -445.461 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.004 local terms energy: -162.557858 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -599.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142684 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.000 local terms energy: -158.963237 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098431 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.002 local terms energy: -154.100938 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -588.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984935 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.003 local terms energy: -156.382300 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -592.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411250 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -154.466397 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552469 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.006 local terms energy: -151.298215 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.635 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -573.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395055 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.697 local terms energy: -146.490898 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.514 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -501.068773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.442207 (E_RNA) where: Base-Base interactions energy: -377.161 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.014 local terms energy: -125.267020 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -40.142 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -492.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.396884 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.647 local terms energy: -124.761870 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.999552 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.699 local terms energy: -159.081360 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -605.272370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302792 (E_RNA) where: Base-Base interactions energy: -445.679 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.622105 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -51.247 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -595.546605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700660 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.288965 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.424 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -597.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922652 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.008 local terms energy: -153.153607 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.659 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -586.381805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565073 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.009 local terms energy: -152.264347 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -579.410547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580146 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.013 local terms energy: -149.248631 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -572.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195695 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.005 local terms energy: -139.885838 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -567.638404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.638404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983611 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.001 local terms energy: -152.123911 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -520.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084037 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.869 local terms energy: -131.503409 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -506.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385774 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.075 local terms energy: -126.078229 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -616.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.709939 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.007 local terms energy: -167.390454 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -613.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330233 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.293 local terms energy: -167.114780 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -599.318904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501095 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.009 local terms energy: -153.197933 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.895 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368797 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.213 local terms energy: -151.059097 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -591.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461013 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.003 local terms energy: -153.991486 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.442 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: 429 Temperature: 1.150000 Total energy: -577.173369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604839 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.004 local terms energy: -151.303061 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.468557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.825080 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.813 local terms energy: -141.597511 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -543.233457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830606 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -162.490 Base-Backbone interact. energy: -1.348 local terms energy: -134.188871 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -539.044901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530823 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.003 local terms energy: -131.691186 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -475.312486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917196 (E_RNA) where: Base-Base interactions energy: -345.495 where: short stacking energy: -127.419 Base-Backbone interact. energy: 0.416 local terms energy: -131.838359 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.428356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846654 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.007 local terms energy: -167.003193 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -608.423663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593907 (E_RNA) where: Base-Base interactions energy: -449.682 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.000 local terms energy: -158.911743 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403450 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.005 local terms energy: -162.915195 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.781056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261417 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -155.855421 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.803 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -591.918183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640630 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.000 local terms energy: -154.957800 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.656 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -571.060116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996074 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.138 local terms energy: -155.354914 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.314 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -541.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995476 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -147.927 Base-Backbone interact. energy: -1.184 local terms energy: -140.557417 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 2.310 (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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -564.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825563 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.415 local terms energy: -149.231723 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -476.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054350 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.063 local terms energy: -137.085517 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 4.603 (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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -575.288115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433716 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.042 local terms energy: -145.316627 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.262 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -619.183521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.183521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.231891 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.122 local terms energy: -166.831367 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.501 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: 431 Temperature: 0.950000 Total energy: -602.045541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233270 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.125 local terms energy: -160.881382 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -608.079342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.079342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.258717 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.076 local terms energy: -161.512027 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -598.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502758 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.370021 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.659 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: 431 Temperature: 1.100000 Total energy: -593.246802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457748 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.003 local terms energy: -149.519497 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -579.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984486 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.003 local terms energy: -152.071154 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -537.614996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302244 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.104 local terms energy: -132.027230 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -566.337176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666442 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.298 local terms energy: -144.381317 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -488.511940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.511940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.150342 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.003 local terms energy: -128.741190 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -547.791886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180514 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.001 local terms energy: -141.027316 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.019 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391843 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.009 local terms energy: -165.213812 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -52.273 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -610.507810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660463 (E_RNA) where: Base-Base interactions energy: -450.921 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.001 local terms energy: -159.738051 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.022 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: 432 Temperature: 1.000000 Total energy: -594.808446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961913 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.001 local terms energy: -157.445011 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.550 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: 432 Temperature: 1.050000 Total energy: -593.451115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597837 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.002 local terms energy: -153.027759 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -582.376398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932297 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.885789 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -586.890033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170843 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -162.751 Base-Backbone interact. energy: 0.588 local terms energy: -163.290181 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.393 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: 432 Temperature: 1.200000 Total energy: -563.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083299 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -140.143833 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -536.468321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634454 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.637 local terms energy: -133.807823 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.166 (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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -566.423383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829011 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.242 local terms energy: -151.604126 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.668 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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -486.264951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523684 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.446 local terms energy: -124.928862 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958994 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -178.602 Base-Backbone interact. energy: -0.010 local terms energy: -158.450868 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -616.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.341768 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.000 local terms energy: -170.886739 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.951377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314200 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.217 local terms energy: -162.985707 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -50.166 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -600.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930493 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -176.737 Base-Backbone interact. energy: -0.001 local terms energy: -157.440522 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.537 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.531386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758130 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.459 local terms energy: -152.750702 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -580.961909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356448 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.004 local terms energy: -151.332007 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -565.378509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646167 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.003 local terms energy: -138.369561 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.073687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464888 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.003 local terms energy: -146.429348 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.227 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -531.477094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744583 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -151.602 Base-Backbone interact. energy: 0.550 local terms energy: -122.673967 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.199 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -489.372963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.859475 (E_RNA) where: Base-Base interactions energy: -361.050 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.088 local terms energy: -136.721046 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 8.487 (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: 434 Temperature: 0.900000 Total energy: -619.655007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.655007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768395 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.009 local terms energy: -163.545175 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.137477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397670 (E_RNA) where: Base-Base interactions energy: -444.614 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.590 local terms energy: -160.194434 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.106 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -601.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639370 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.689570 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.512232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635583 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.280003 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.214 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -588.055861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607096 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.007 local terms energy: -155.280057 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -583.281618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567486 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -150.169576 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.584312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835842 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.606082 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -49.755 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -574.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675902 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.691 local terms energy: -149.404554 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.583 (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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -504.577618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.577618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425474 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -141.610 Base-Backbone interact. energy: 0.411 local terms energy: -120.473702 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -470.296875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976373 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.790 local terms energy: -125.563019 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -609.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846787 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.003 local terms energy: -158.183450 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -611.986983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.178350 (E_RNA) where: Base-Base interactions energy: -451.622 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.000 local terms energy: -160.556103 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.674 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -603.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528443 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.157 local terms energy: -164.381225 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.751 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -591.524942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.524942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004965 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.122 local terms energy: -153.237206 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.569 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -590.012976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411814 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.007 local terms energy: -159.002595 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.645 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.862902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180777 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.042 local terms energy: -144.458748 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.971 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -579.511167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407252 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.002 local terms energy: -153.594176 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.365 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -560.580202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240176 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.419 local terms energy: -148.605102 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -487.488740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.688927 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.332 local terms energy: -129.276559 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -478.479002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989042 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.035 local terms energy: -121.562860 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -613.434444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.434444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671391 (E_RNA) where: Base-Base interactions energy: -451.571 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.099209 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.864 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: 436 Temperature: 0.950000 Total energy: -608.687688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790327 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.041 local terms energy: -159.461238 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.180 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -598.922748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155992 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -169.104 Base-Backbone interact. energy: 0.127 local terms energy: -164.047508 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.949 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -600.431019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768741 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.000 local terms energy: -160.707807 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.027 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -578.855157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067053 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.124 local terms energy: -156.547757 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -582.264714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551499 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.002 local terms energy: -148.324095 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.120179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269104 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.043 local terms energy: -137.113343 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -550.387070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046088 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.002 local terms energy: -141.097323 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -486.691277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.691277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.697731 (E_RNA) where: Base-Base interactions energy: -359.289 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.032 local terms energy: -129.375914 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -493.181852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114664 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -133.891 Base-Backbone interact. energy: 0.839 local terms energy: -131.288172 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 3.933 (S_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: 437 Temperature: 0.900000 Total energy: -620.728814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.077304 (E_RNA) where: Base-Base interactions energy: -456.874 where: short stacking energy: -178.407 Base-Backbone interact. energy: -0.042 local terms energy: -164.161619 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -610.506843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667945 (E_RNA) where: Base-Base interactions energy: -448.827 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.002 local terms energy: -161.838728 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -592.163369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.221488 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.581 local terms energy: -152.723233 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -50.099 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.753057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283157 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.000 local terms energy: -147.527133 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -589.787166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996196 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.123 local terms energy: -153.228767 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -587.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478969 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -147.915708 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.187 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -577.435975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722184 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -142.298553 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.157664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525231 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.053 local terms energy: -132.896027 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -482.849638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.849638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237346 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.060 local terms energy: -125.564484 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -505.858691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046966 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.363 local terms energy: -114.743454 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -613.915027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.915027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.368804 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.042 local terms energy: -169.203750 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -613.271011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.410750 (E_RNA) where: Base-Base interactions energy: -448.480 where: short stacking energy: -183.231 Base-Backbone interact. energy: -0.003 local terms energy: -164.927781 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.604329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689578 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.418 local terms energy: -153.218897 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.573465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680555 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.002 local terms energy: -148.909388 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -598.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340719 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.000 local terms energy: -154.558817 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -588.167193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280024 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.000 local terms energy: -148.921730 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.274 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -573.958032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146677 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.010 local terms energy: -151.833740 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -572.449909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817750 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.002 local terms energy: -146.465823 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -506.576713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.576713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055444 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.528 local terms energy: -124.956310 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -34.402 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -453.919553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.919553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.106498 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.003 local terms energy: -123.371551 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 3.187 (S_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: -612.846340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281809 (E_RNA) where: Base-Base interactions energy: -448.117 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.041 local terms energy: -165.123483 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.395 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -605.707915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.707915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119928 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.013 local terms energy: -164.047849 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.261 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: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -612.295705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568995 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.001 local terms energy: -167.601545 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -603.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227252 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.003 local terms energy: -164.888283 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.833909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089639 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.416 local terms energy: -150.923165 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.355 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -579.905478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399962 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.123 local terms energy: -153.681258 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -48.363 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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -569.703353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036687 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.000 local terms energy: -142.096705 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -569.750547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035324 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.532 local terms energy: -152.673904 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.197 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: 439 Temperature: 1.300000 Total energy: -503.318640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779865 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -141.674 Base-Backbone interact. energy: 1.247 local terms energy: -132.528101 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -460.247910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.247910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984557 (E_RNA) where: Base-Base interactions energy: -345.315 where: short stacking energy: -125.321 Base-Backbone interact. energy: 0.074 local terms energy: -118.743630 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -33.122 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -615.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.397650 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.005 local terms energy: -161.779978 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.023 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -607.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585035 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -177.024 Base-Backbone interact. energy: -0.001 local terms energy: -156.002868 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.518 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -609.168524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410068 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.000 local terms energy: -158.948969 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.348 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -600.661605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123272 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.631 local terms energy: -158.150510 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.808 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.131866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519420 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.543034 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.492 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041418 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.004 local terms energy: -142.901131 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -580.432403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863085 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.165 local terms energy: -148.211434 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -565.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130081 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.123 local terms energy: -146.842212 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -45.698 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: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -465.211166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.472856 (E_RNA) where: Base-Base interactions energy: -346.587 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.175 local terms energy: -121.710818 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -34.424 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -494.443032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.101265 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.062 local terms energy: -118.157451 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -618.454195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.454195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.793558 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.002 local terms energy: -176.209381 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -616.922378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163970 (E_RNA) where: Base-Base interactions energy: -448.820 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.031 local terms energy: -168.312225 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -592.402573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669897 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.214 local terms energy: -153.797659 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.071 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -599.380858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814057 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.215 local terms energy: -159.729147 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -591.112955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540178 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.576 local terms energy: -153.904315 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.816 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: 441 Temperature: 1.150000 Total energy: -595.422527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512437 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.000 local terms energy: -152.605333 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -568.595528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763246 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.001 local terms energy: -154.346347 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -560.602429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995069 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.092307 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.060 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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -483.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.957014 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.123 local terms energy: -123.265009 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 4.483 (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: 441 Temperature: 1.350000 Total energy: -498.838078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243424 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -135.295 Base-Backbone interact. energy: -1.253 local terms energy: -136.997462 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -612.165477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.340248 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.001 local terms energy: -167.775712 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -616.005145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.005145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249606 (E_RNA) where: Base-Base interactions energy: -448.849 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -167.399394 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.880028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995010 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.003 local terms energy: -154.154537 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -592.551930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879618 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.012 local terms energy: -153.474991 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -50.625 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.128969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648580 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.005 local terms energy: -154.762124 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.708 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -592.917121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480069 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -153.765789 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.005 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -582.242959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504165 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.122 local terms energy: -156.515242 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -570.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885598 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.010 local terms energy: -148.845381 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -524.015329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.015329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280979 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.250 local terms energy: -123.610918 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.009 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -470.654749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.986069 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -130.963 Base-Backbone interact. energy: 1.407 local terms energy: -121.832852 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 3.331 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -614.874294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.874294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.925246 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.003 local terms energy: -162.246824 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.363758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.363758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.649750 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.577 local terms energy: -164.003125 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.314 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: 443 Temperature: 1.000000 Total energy: -605.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138316 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.126 local terms energy: -159.638325 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.354 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -589.764962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276782 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.002 local terms energy: -156.696143 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495194 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.130 local terms energy: -155.780112 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.779 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -584.750116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871929 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.163 local terms energy: -149.937454 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -577.423540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911088 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -150.880693 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -581.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580297 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.005 local terms energy: -157.408714 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -501.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275199 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -138.337 Base-Backbone interact. energy: 4.589 local terms energy: -133.714598 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -465.805973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.805973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.836889 (E_RNA) where: Base-Base interactions energy: -346.137 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.131 local terms energy: -124.568168 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345291 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.003 local terms energy: -163.369686 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -610.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.039926 (E_RNA) where: Base-Base interactions energy: -449.700 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.156 local terms energy: -160.183444 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.546 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -605.136409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291390 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.719790 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -593.692687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928211 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.086 local terms energy: -150.056299 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.788119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176699 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.005 local terms energy: -155.227813 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -581.735921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182573 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.002 local terms energy: -149.567787 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.826 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: 444 Temperature: 1.200000 Total energy: -579.708405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982071 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.281 local terms energy: -143.333303 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -562.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194910 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.169 local terms energy: -148.650626 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.851 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -508.573082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.444268 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -143.794 Base-Backbone interact. energy: 0.726 local terms energy: -119.022692 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -37.454 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -469.649419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.649419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.906121 (E_RNA) where: Base-Base interactions energy: -350.960 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.054 local terms energy: -121.460195 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -617.699078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.906375 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.042 local terms energy: -159.529059 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -616.411272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724107 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.257 local terms energy: -166.915383 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -604.735297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861042 (E_RNA) where: Base-Base interactions energy: -453.221 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.122 local terms energy: -151.517702 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.346 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -604.405135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.865767 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.011 local terms energy: -174.314325 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.599847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905781 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.122 local terms energy: -149.262282 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -585.716804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202930 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.004 local terms energy: -156.898311 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.565 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -567.695340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064282 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.009 local terms energy: -135.348197 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -571.072442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867975 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -147.424750 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.602 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -496.112571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527441 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.509 local terms energy: -125.390252 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -470.433556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.433556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281215 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -131.143 Base-Backbone interact. energy: 0.660 local terms energy: -134.633943 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 2.848 (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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.395438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817925 (E_RNA) where: Base-Base interactions energy: -452.891 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.926049 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.356 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -609.002479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238353 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.243 local terms energy: -162.935084 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -607.351908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592522 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.000 local terms energy: -159.695625 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.080 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -594.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250023 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.042 local terms energy: -161.396341 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -592.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892264 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.000 local terms energy: -159.777832 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.713 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -572.865727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428987 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.001 local terms energy: -154.952084 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.563 (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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.450974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725778 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.239 local terms energy: -135.501860 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.834 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -560.574825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.574825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718166 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.280 local terms energy: -129.839907 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -47.075 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -513.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.996476 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -148.337 Base-Backbone interact. energy: 1.393 local terms energy: -127.423136 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 1.313 (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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -489.505883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.505883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626021 (E_RNA) where: Base-Base interactions energy: -362.637 where: short stacking energy: -135.136 Base-Backbone interact. energy: 0.833 local terms energy: -129.821597 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -613.997718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.997718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333590 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.002 local terms energy: -169.626889 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -610.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.784922 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.004 local terms energy: -163.825438 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -603.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701918 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.087 local terms energy: -156.596399 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -598.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432847 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.465948 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.993 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: 447 Temperature: 1.100000 Total energy: -592.164870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455824 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.002 local terms energy: -148.048856 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.715 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -585.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301951 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.021 local terms energy: -147.938905 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -571.567318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735072 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -140.997124 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -505.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075530 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -141.896 Base-Backbone interact. energy: 1.005 local terms energy: -128.176515 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -534.128742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108372 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.006 local terms energy: -126.172472 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -501.142114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073822 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.389 local terms energy: -118.324904 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.932 (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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.801516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.801516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021233 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.175 local terms energy: -164.372206 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -611.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727808 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.126 local terms energy: -173.075424 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -603.528347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665107 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.278 local terms energy: -154.976979 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.511 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -597.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244099 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.149 local terms energy: -161.723955 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -591.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809906 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.289 local terms energy: -156.782666 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -51.054 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251919 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.006 local terms energy: -146.819779 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -573.437934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663883 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.002 local terms energy: -147.504671 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -518.578682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304388 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.557 local terms energy: -126.862211 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -559.096831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318475 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.013 local terms energy: -146.526609 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -477.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699806 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -140.516 Base-Backbone interact. energy: 1.358 local terms energy: -118.523541 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.989077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011500 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -166.849 Base-Backbone interact. energy: 0.296 local terms energy: -171.968645 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.964 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -609.943940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.943940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.289043 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.285826 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.963538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273873 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.001 local terms energy: -155.877123 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.988 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.791850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961562 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -159.063023 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.671 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -589.238254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561158 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -149.189537 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -569.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759260 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.002 local terms energy: -138.352199 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -577.680875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.680875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906151 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.122 local terms energy: -147.162986 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.075 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -566.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764783 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.003 local terms energy: -147.765710 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -510.653409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603600 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -146.044 Base-Backbone interact. energy: 0.492 local terms energy: -128.696516 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -476.821805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635807 (E_RNA) where: Base-Base interactions energy: -347.993 where: short stacking energy: -132.964 Base-Backbone interact. energy: 0.739 local terms energy: -135.835284 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -628.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.871234 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.002 local terms energy: -167.351842 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.425664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836488 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.001 local terms energy: -165.198679 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -607.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303589 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.000 local terms energy: -160.250553 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -598.851838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219874 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.021 local terms energy: -166.086669 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065417 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.006 local terms energy: -146.917293 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -587.532614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605242 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.292 local terms energy: -152.879872 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.154 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -575.299621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580735 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.003 local terms energy: -141.545181 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -570.021769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437487 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.245 local terms energy: -143.173030 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -509.043671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.043671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.791239 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.928 local terms energy: -127.399825 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -470.284522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272668 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -123.318 Base-Backbone interact. energy: 1.293 local terms energy: -126.682383 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -612.246420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365201 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.042 local terms energy: -166.480908 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -607.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514707 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.002 local terms energy: -159.234033 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.475 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -616.094551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.094551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.189978 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.000 local terms energy: -162.775357 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -590.518158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676346 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.126 local terms energy: -156.853817 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.299 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -583.311107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718489 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.000 local terms energy: -162.281587 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717853 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.004 local terms energy: -149.885259 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -569.854935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379704 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.044 local terms energy: -152.236660 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.825 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -568.610190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986004 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.013 local terms energy: -150.539795 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -505.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.346981 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -137.334 Base-Backbone interact. energy: 4.930 local terms energy: -130.728768 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -462.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103587 (E_RNA) where: Base-Base interactions energy: -343.028 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.481 local terms energy: -126.077560 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -605.584471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849091 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.000 local terms energy: -158.809364 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -610.047632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.047632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546732 (E_RNA) where: Base-Base interactions energy: -445.380 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.012 local terms energy: -165.154782 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.194 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749671 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.001 local terms energy: -166.785941 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -591.204056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337508 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.212 local terms energy: -153.733810 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.014534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324369 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.167 local terms energy: -154.547200 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -581.950377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349413 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.012 local terms energy: -145.984530 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -571.125149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497005 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.008 local terms energy: -144.216032 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -572.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311042 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.002 local terms energy: -144.318112 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -508.229038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.229038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764139 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.538 local terms energy: -137.515631 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -484.160760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049691 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.256 local terms energy: -121.242241 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -620.083276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.083276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.482165 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.122 local terms energy: -173.107952 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -606.749663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799599 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -170.822 Base-Backbone interact. energy: 0.276 local terms energy: -164.985471 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.034 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -594.179422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302441 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.330 local terms energy: -157.300970 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -599.856506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965427 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.042 local terms energy: -155.708515 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.832 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -589.439149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771881 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.003 local terms energy: -157.961782 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -592.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063715 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.000 local terms energy: -151.172337 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -584.288276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704512 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -149.867507 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -567.172527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055922 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -142.006900 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -502.983000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757025 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -136.099 Base-Backbone interact. energy: 1.217 local terms energy: -128.265539 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.147 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -474.749406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.749406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107792 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.035 local terms energy: -126.772058 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -621.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.561811 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.000 local terms energy: -169.139753 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -52.165 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -611.789433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.789433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.186458 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.002 local terms energy: -169.853286 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.049866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462290 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.013 local terms energy: -159.480096 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.591 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -595.420237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483837 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.007 local terms energy: -164.554905 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.212 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -587.904322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113780 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -152.243534 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -587.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243224 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.003 local terms energy: -165.740795 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -588.522641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840945 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.576 local terms energy: -150.231745 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -580.599289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943107 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.013 local terms energy: -151.004636 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.989 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -512.412257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.412257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491995 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -142.982 Base-Backbone interact. energy: 2.404 local terms energy: -136.766592 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 2.080 (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: 454 Temperature: 1.350000 Total energy: -466.408948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.396356 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.246 local terms energy: -104.658465 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -617.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.269770 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -167.087692 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.471 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: 455 Temperature: 0.950000 Total energy: -604.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275276 (E_RNA) where: Base-Base interactions energy: -448.378 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.012 local terms energy: -155.885159 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.013 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -612.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.351566 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.005 local terms energy: -170.705746 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.804 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -594.781565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153880 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.001 local terms energy: -150.560215 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -592.639980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870291 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.002 local terms energy: -156.236874 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -589.463808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767694 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.000 local terms energy: -155.964681 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.326 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -573.640149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209040 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.000 local terms energy: -140.314738 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -44.831 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -512.548923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.957974 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -141.380 Base-Backbone interact. energy: 0.718 local terms energy: -142.727537 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.099031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750030 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.045 local terms energy: -138.273549 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -500.331720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175184 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -149.475 Base-Backbone interact. energy: 3.930 local terms energy: -120.038694 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166803 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.043 local terms energy: -152.630983 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -612.434731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.434731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125897 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.001 local terms energy: -168.761938 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.337 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -601.459555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601814 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.128160 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.890606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104922 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.000 local terms energy: -166.288951 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.638 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -595.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501353 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.574 local terms energy: -156.090759 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.111 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -584.326199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548411 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.300 local terms energy: -147.708578 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.054 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: 456 Temperature: 1.200000 Total energy: -586.148932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793390 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -164.113911 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.952 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -516.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602110 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.650 local terms energy: -126.944085 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -558.679887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917038 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.449 local terms energy: -140.841753 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -492.163343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.163343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.485994 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.595 local terms energy: -135.917200 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.823021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.823021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119777 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.157 local terms energy: -169.340469 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.759035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042113 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.575 local terms energy: -161.984368 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.516 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -606.198907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232034 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.042 local terms energy: -155.610218 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.902 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -606.217157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.400825 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.000 local terms energy: -160.155332 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.805 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -593.511585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882615 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.003 local terms energy: -156.625700 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -585.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003528 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -166.617 Base-Backbone interact. energy: 0.391 local terms energy: -153.410247 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -576.998100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320841 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -147.370464 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -513.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967994 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.408 local terms energy: -128.469709 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -567.862273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970543 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -132.118279 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.264 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -491.171620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808613 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -141.348 Base-Backbone interact. energy: 1.200 local terms energy: -124.786928 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.044221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254521 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.000 local terms energy: -164.550894 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -48.121 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.460713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639168 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.000 local terms energy: -164.209903 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.178 (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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -607.941267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345392 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.589311 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.831 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -601.408667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537635 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -157.894454 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.018 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: 458 Temperature: 1.100000 Total energy: -595.385236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430671 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.787 local terms energy: -161.057384 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -589.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573989 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.059 local terms energy: -159.794095 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.113 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -579.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817320 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.104 local terms energy: -160.249761 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -509.371007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.371007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.331582 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -143.907 Base-Backbone interact. energy: 0.746 local terms energy: -126.894482 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -558.295830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496503 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -134.528210 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -46.852 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -498.727743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629794 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -147.276 Base-Backbone interact. energy: 5.603 local terms energy: -130.710320 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -618.123650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245518 (E_RNA) where: Base-Base interactions energy: -454.334 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.123 local terms energy: -163.788511 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -614.243497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.633840 (E_RNA) where: Base-Base interactions energy: -453.778 where: short stacking energy: -177.648 Base-Backbone interact. energy: -0.000 local terms energy: -160.855809 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885755 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.045 local terms energy: -166.396201 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.896112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.896112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949981 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.003 local terms energy: -163.192781 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -48.547 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: 459 Temperature: 1.100000 Total energy: -590.677958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150477 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -160.655024 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.800 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -583.701718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880482 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -162.193 Base-Backbone interact. energy: 0.059 local terms energy: -151.944124 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.737 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -573.911326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511179 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.320 local terms energy: -147.675171 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -567.977537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913211 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.527879 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.641 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -501.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.300482 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.191 local terms energy: -133.365373 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -507.696419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880943 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -131.235 Base-Backbone interact. energy: -1.563 local terms energy: -131.729712 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -617.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.424632 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.000 local terms energy: -173.120776 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.816 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: 460 Temperature: 0.950000 Total energy: -602.800522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921295 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.006 local terms energy: -166.326213 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -598.162705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239591 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.241 local terms energy: -160.967429 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -594.135427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473496 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.008 local terms energy: -159.836699 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -590.662899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074643 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.469249 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -586.493604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584050 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.280 local terms energy: -154.698877 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -574.080940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407863 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -160.386 Base-Backbone interact. energy: 1.567 local terms energy: -153.858970 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -576.478002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684405 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.003 local terms energy: -152.943248 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.335 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -494.652725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.502221 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -147.127 Base-Backbone interact. energy: 3.799 local terms energy: -117.591780 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 6.849 (S_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: 460 Temperature: 1.350000 Total energy: -494.378617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619075 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -137.309 Base-Backbone interact. energy: 0.291 local terms energy: -129.626107 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.224 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -613.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.739345 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.239 local terms energy: -164.903189 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.836 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -614.213414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.213414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.356080 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.575 local terms energy: -158.084565 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -596.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867532 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.575 local terms energy: -160.090603 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -595.337350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779686 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.157 local terms energy: -163.929959 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -592.263424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396827 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.813 local terms energy: -151.361067 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -590.468453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032712 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.239 local terms energy: -159.896030 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -52.435 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -581.722509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945241 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.009 local terms energy: -153.190820 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.321 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -560.240386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627512 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.003 local terms energy: -139.318621 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -512.040813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997886 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -144.872 Base-Backbone interact. energy: 0.194 local terms energy: -126.453405 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -486.554774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.558591 (E_RNA) where: Base-Base interactions energy: -360.954 where: short stacking energy: -131.132 Base-Backbone interact. energy: 5.201 local terms energy: -136.094873 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -614.239029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.239029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.314390 (E_RNA) where: Base-Base interactions energy: -456.499 where: short stacking energy: -178.446 Base-Backbone interact. energy: -0.002 local terms energy: -157.813106 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.581 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: 462 Temperature: 0.950000 Total energy: -608.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114464 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -176.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.842344 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.476971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842661 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.002 local terms energy: -148.316028 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -606.114108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286156 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.432568 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -588.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897725 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.077 local terms energy: -161.041355 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -583.394277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617631 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -162.416 Base-Backbone interact. energy: 1.296 local terms energy: -157.602386 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.986 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -573.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439173 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -147.285158 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -569.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397604 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.401 local terms energy: -140.091646 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -504.262133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643052 (E_RNA) where: Base-Base interactions energy: -366.443 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.056 local terms energy: -139.576205 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -512.703216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.703216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412892 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -142.376 Base-Backbone interact. energy: 0.091 local terms energy: -122.465771 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.876 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: 463 Temperature: 0.900000 Total energy: -617.660432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.660432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.733984 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.000 local terms energy: -167.894697 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.093182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338193 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.201556 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -597.309921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659145 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.001 local terms energy: -154.070426 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.262 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: 463 Temperature: 1.050000 Total energy: -594.461681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683233 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.003 local terms energy: -149.001772 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -588.557793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385948 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.157 local terms energy: -149.975459 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -590.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945167 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.458 local terms energy: -159.883210 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -574.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493748 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.312 local terms energy: -150.160768 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -51.400 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.239080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717494 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.004 local terms energy: -133.666597 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -496.995439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.491664 (E_RNA) where: Base-Base interactions energy: -360.910 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.075 local terms energy: -138.507223 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -484.162214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352663 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.945 local terms energy: -124.268107 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -616.323310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.323310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783216 (E_RNA) where: Base-Base interactions energy: -452.773 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.009510 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -607.941684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123056 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.002 local terms energy: -168.404467 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -606.027566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.269806 (E_RNA) where: Base-Base interactions energy: -440.747 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.164 local terms energy: -165.358588 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -50.715 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -599.395269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.586816 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.042 local terms energy: -164.700752 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -584.167712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300001 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -152.254252 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -585.039772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417766 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.004 local terms energy: -149.677204 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.675 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.038349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456008 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.006 local terms energy: -153.417674 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -561.109315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.325919 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.002 local terms energy: -141.552218 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.178 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -485.472575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.472575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.122971 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.068 local terms energy: -133.026057 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -501.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108099 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -133.082 Base-Backbone interact. energy: 0.421 local terms energy: -119.296116 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.256020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.256020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352223 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.000 local terms energy: -165.891546 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -617.542474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.542474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.561676 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.044 local terms energy: -168.589421 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.874 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -598.754334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946866 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.593 local terms energy: -158.427840 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.962374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380727 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.005 local terms energy: -153.806860 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -583.479825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724972 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.046 local terms energy: -145.332965 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -569.592437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767726 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -162.537 Base-Backbone interact. energy: 0.019 local terms energy: -143.837812 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105233 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.000 local terms energy: -148.360238 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.494 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: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -570.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814003 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.284 local terms energy: -146.686629 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -497.712143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.349491 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -144.109 Base-Backbone interact. energy: 1.514 local terms energy: -117.660153 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -478.633824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717271 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -139.279 Base-Backbone interact. energy: 4.270 local terms energy: -125.305114 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -615.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019614 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.004 local terms energy: -168.636472 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.005 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: 466 Temperature: 0.950000 Total energy: -605.679558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750860 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.001 local terms energy: -161.401135 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.940 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -587.593473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765747 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.005 local terms energy: -145.899235 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -596.378469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900408 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.001 local terms energy: -154.331647 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.514 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -589.580542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619986 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.157 local terms energy: -158.482010 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043433 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.006 local terms energy: -142.961689 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -582.677799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934655 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.280 local terms energy: -146.224319 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.998 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -571.762683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115171 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.378 local terms energy: -148.566789 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -499.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482077 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -125.461 Base-Backbone interact. energy: 0.589 local terms energy: -134.778301 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -495.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801371 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.076 local terms energy: -118.993723 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -616.371245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.371245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554170 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.574 local terms energy: -171.412902 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789211 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.000 local terms energy: -158.541421 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -600.244453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379860 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.042 local terms energy: -154.054089 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -593.473850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643744 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.691149 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -594.340405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484670 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.000 local terms energy: -163.943968 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -587.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598611 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.000 local terms energy: -156.165573 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.738 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -550.504139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088327 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.006 local terms energy: -146.187600 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -516.583298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.583298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354273 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.892 local terms energy: -139.816310 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -561.057402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437417 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -145.050839 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.170 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -491.153894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.153894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559089 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.050 local terms energy: -138.211312 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -619.554956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.554956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.645384 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.008 local terms energy: -174.413022 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.197 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: 468 Temperature: 0.950000 Total energy: -612.577179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664499 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.726879 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -602.770709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140474 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.156 local terms energy: -155.683426 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -590.338008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806711 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.000 local terms energy: -153.528441 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -600.374125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674933 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.241 local terms energy: -158.328146 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.124 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -585.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259289 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.068040 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.215 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -570.535502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.613289 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.046 local terms energy: -135.574279 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -47.954 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -518.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059765 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -133.720 Base-Backbone interact. energy: 2.516 local terms energy: -142.132641 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -505.895665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056396 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.122 local terms energy: -134.482079 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -552.196261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872132 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.002 local terms energy: -136.727680 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -611.868536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986039 (E_RNA) where: Base-Base interactions energy: -450.440 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.003 local terms energy: -161.542541 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -607.772730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829772 (E_RNA) where: Base-Base interactions energy: -450.111 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.001 local terms energy: -157.718590 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -606.512138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098053 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.000 local terms energy: -163.120410 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.150 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -597.704880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838957 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.289222 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -50.074 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -588.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505561 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.004 local terms energy: -158.483464 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -568.646982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020694 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.004 local terms energy: -144.701088 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -576.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061012 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.041 local terms energy: -144.079275 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -48.458 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -505.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855671 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.051 local terms energy: -142.378245 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 4.803 (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: 469 Temperature: 1.300000 Total energy: -501.617707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.617707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091389 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -134.187 Base-Backbone interact. energy: 4.927 local terms energy: -139.719681 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -547.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085144 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.010 local terms energy: -133.296549 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -613.691350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746725 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.942962 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -600.750595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998858 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.000 local terms energy: -160.382471 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -606.457307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673774 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.817000 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.694 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -597.329419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834503 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.005 local terms energy: -155.181566 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.979 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -580.411271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720889 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.400 local terms energy: -156.654131 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -582.036719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209228 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.003 local terms energy: -151.227666 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -579.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993684 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.156 local terms energy: -158.644302 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.918 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -504.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697883 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.494 local terms energy: -144.624209 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -506.587401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.658036 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -140.558 Base-Backbone interact. energy: 2.094 local terms energy: -128.605807 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -547.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.778657 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.002 local terms energy: -140.133384 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -45.443 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973812 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.158 local terms energy: -164.807742 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.419 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: 471 Temperature: 0.950000 Total energy: -603.776467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891718 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.012 local terms energy: -157.125766 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.096 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -602.501091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589874 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.005 local terms energy: -161.995902 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.860803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.860803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208541 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.000 local terms energy: -155.194399 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -591.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773991 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.123 local terms energy: -153.212184 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -591.867875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980076 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.041 local terms energy: -163.987272 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -582.888291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055255 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -159.011994 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -517.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.216378 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.541 local terms energy: -137.713503 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -498.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678190 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.216 local terms energy: -126.999475 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -547.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.626314 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.002 local terms energy: -127.709111 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -46.523 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.851971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.018510 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.003 local terms energy: -162.705885 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.842 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: 472 Temperature: 0.950000 Total energy: -606.446743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771074 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.172773 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -52.409 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: 472 Temperature: 1.000000 Total energy: -603.924264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049491 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -157.021750 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -590.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994452 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.239 local terms energy: -155.153271 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.771 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -585.270221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666723 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.001 local terms energy: -147.765393 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -575.255481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345757 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.799 local terms energy: -146.381849 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.447 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -582.500439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867002 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.243 local terms energy: -153.870688 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -507.870426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986844 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.174 local terms energy: -122.575000 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -557.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036254 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.004 local terms energy: -137.198391 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -45.895 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -488.148331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783392 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.109 local terms energy: -121.431156 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -609.699241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993940 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.736 local terms energy: -163.940545 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -607.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032242 (E_RNA) where: Base-Base interactions energy: -445.861 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.123 local terms energy: -162.047935 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.919 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -596.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483206 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.269092 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -589.691355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888067 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -169.087 Base-Backbone interact. energy: 0.007 local terms energy: -156.101746 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -589.016393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288898 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.010 local terms energy: -149.429647 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -47.191 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -579.138875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333484 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.238 local terms energy: -153.805365 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -580.816383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095612 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.003 local terms energy: -148.362195 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -566.456018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924503 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.001 local terms energy: -147.137656 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.650 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -487.840951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.471954 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -139.063 Base-Backbone interact. energy: 0.214 local terms energy: -131.276297 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -502.439403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.439403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928128 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -144.404 Base-Backbone interact. energy: 3.351 local terms energy: -122.833180 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -617.514955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.514955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.828096 (E_RNA) where: Base-Base interactions energy: -453.905 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.175 local terms energy: -163.748167 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -612.674582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.674582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780135 (E_RNA) where: Base-Base interactions energy: -447.820 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.000 local terms energy: -164.960105 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.082 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -608.512290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815790 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.239 local terms energy: -165.138449 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -589.581866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829567 (E_RNA) where: Base-Base interactions energy: -450.755 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.042 local terms energy: -139.032718 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -595.709972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059101 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.006 local terms energy: -161.747688 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -50.458 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -579.838592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127222 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.855600 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.373 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264749 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.577 local terms energy: -152.143033 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -571.258568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628917 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.001 local terms energy: -148.060325 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.527 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: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -498.955902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333674 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -141.819 Base-Backbone interact. energy: -0.144 local terms energy: -129.481822 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 3.378 (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: 474 Temperature: 1.350000 Total energy: -481.269378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.269378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.489749 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.597 local terms energy: -120.359791 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -616.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169056 (E_RNA) where: Base-Base interactions energy: -453.475 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.692703 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.671 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -605.122617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415809 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.122 local terms energy: -162.624158 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.273 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: 475 Temperature: 1.000000 Total energy: -590.894996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042365 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.239 local terms energy: -152.513840 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.666 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -594.277221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693030 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.214 local terms energy: -160.435959 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -590.240603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019503 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.403 local terms energy: -151.930892 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -583.861017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368817 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -168.633 Base-Backbone interact. energy: -1.001 local terms energy: -153.366097 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -585.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.134471 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.003 local terms energy: -153.538392 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.402 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -565.920665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694051 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.122 local terms energy: -145.624071 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -511.509412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.273741 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -138.697 Base-Backbone interact. energy: 0.796 local terms energy: -140.825252 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -479.397828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.825726 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -136.613 Base-Backbone interact. energy: 4.808 local terms energy: -117.209404 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -613.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723060 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.590 local terms energy: -173.743086 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.853 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -612.547791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712419 (E_RNA) where: Base-Base interactions energy: -450.283 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.429219 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -605.145833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386459 (E_RNA) where: Base-Base interactions energy: -455.883 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -149.502473 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.334 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.056414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669001 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.001 local terms energy: -158.286639 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.109 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.188530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546965 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.000 local terms energy: -163.667671 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -585.857655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179744 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.000 local terms energy: -157.661798 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -573.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299112 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -143.299296 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -578.082938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613089 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.003 local terms energy: -150.927128 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -513.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340977 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.179 local terms energy: -127.650635 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -476.188515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844217 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.083 local terms energy: -130.598222 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -619.130840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.130840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251120 (E_RNA) where: Base-Base interactions energy: -445.681 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.239 local terms energy: -173.331632 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -608.132850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335771 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.124 local terms energy: -158.402726 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -603.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205884 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.123 local terms energy: -168.484900 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.909 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: 477 Temperature: 1.050000 Total energy: -597.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679903 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.000 local terms energy: -154.730287 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.538 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: 477 Temperature: 1.100000 Total energy: -595.009844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395756 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.216 local terms energy: -159.891726 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -578.818600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430399 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.001 local terms energy: -150.377275 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -572.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496574 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.010 local terms energy: -155.095356 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.469 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -553.719796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164189 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.490 local terms energy: -141.020353 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.214 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -507.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.571930 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -142.366 Base-Backbone interact. energy: 1.539 local terms energy: -136.216069 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -495.305291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.636732 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.210 local terms energy: -131.605077 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -616.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.780330 (E_RNA) where: Base-Base interactions energy: -453.461 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.013 local terms energy: -163.617887 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.163 (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: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -610.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629982 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.592 local terms energy: -166.292188 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.965 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -601.114146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289553 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.004 local terms energy: -157.893385 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.913 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -594.894692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140095 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.003 local terms energy: -153.471141 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.676261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890295 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.042 local terms energy: -164.181835 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -48.978 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -575.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193018 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.923 local terms energy: -146.995816 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -564.683376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.977575 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.002 local terms energy: -139.407606 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -46.210 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -574.457573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563486 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.082 local terms energy: -149.681672 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -501.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391130 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.102 local terms energy: -130.042398 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -481.815983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.876296 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -132.477 Base-Backbone interact. energy: 0.024 local terms energy: -126.793274 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 3.060 (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: 479 Temperature: 0.900000 Total energy: -609.007466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105929 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.287 local terms energy: -161.960298 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.802 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -615.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733567 (E_RNA) where: Base-Base interactions energy: -458.321 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.001 local terms energy: -157.411727 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -602.974571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358743 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.001 local terms energy: -159.992471 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -600.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834871 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.001 local terms energy: -160.866087 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513389 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.004 local terms energy: -155.968271 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -588.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157013 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.002 local terms energy: -150.167295 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -562.893476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600866 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.987 local terms energy: -146.309978 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -568.079006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.360334 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.002 local terms energy: -144.795497 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -502.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.008526 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -135.357 Base-Backbone interact. energy: 3.380 local terms energy: -128.612493 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -450.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.941690 (E_RNA) where: Base-Base interactions energy: -347.184 where: short stacking energy: -125.868 Base-Backbone interact. energy: 1.173 local terms energy: -111.903242 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -608.387832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525231 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.001 local terms energy: -159.098838 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.327188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911389 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.013 local terms energy: -162.820304 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -608.355540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.520090 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.041 local terms energy: -165.341476 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -594.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810841 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.001 local terms energy: -160.752888 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.194272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413510 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -148.612573 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -583.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890467 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.166 local terms energy: -149.307008 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -46.595 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -577.309880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790677 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -144.514110 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.383 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -553.607588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013437 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.002 local terms energy: -127.752572 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -504.524015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555355 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -144.667 Base-Backbone interact. energy: 1.419 local terms energy: -128.591211 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -498.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100123 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -139.832 Base-Backbone interact. energy: 2.045 local terms energy: -123.161986 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -616.675779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.675779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101112 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.245 local terms energy: -167.535585 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -52.530 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -611.569640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734420 (E_RNA) where: Base-Base interactions energy: -452.473 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.000 local terms energy: -159.456122 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -609.993526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.993526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179646 (E_RNA) where: Base-Base interactions energy: -447.177 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.001 local terms energy: -163.001235 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.671 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: 481 Temperature: 1.050000 Total energy: -600.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029738 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.000 local terms energy: -159.347912 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -590.778545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074593 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.003 local terms energy: -158.879929 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.296 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -587.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149875 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.003 local terms energy: -163.635288 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -569.476368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777997 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.003 local terms energy: -146.582016 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.433 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: 481 Temperature: 1.250000 Total energy: -570.910772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391315 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.161 local terms energy: -141.654260 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -518.059387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.059387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457223 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.410 local terms energy: -124.518217 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.249 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: 481 Temperature: 1.350000 Total energy: -507.965001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.965001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788287 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.622 local terms energy: -127.434939 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -625.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.679251 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -172.157963 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.640572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876722 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.809123 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -605.327894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602069 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.000 local terms energy: -159.814539 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.118 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -593.433826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126527 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.023 local terms energy: -158.492611 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -592.136291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291775 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.159 local terms energy: -151.444883 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.065 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -584.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432794 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.001 local terms energy: -155.119677 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.143 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -572.864433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353828 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.650 local terms energy: -145.993100 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -564.050245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374386 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.162 local terms energy: -146.721539 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.427 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -549.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.607799 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.015 local terms energy: -135.766324 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -465.199185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431824 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.297 local terms energy: -111.096212 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -614.420235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.420235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614124 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.156 local terms energy: -169.250368 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.743 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -609.972265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501229 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.539 local terms energy: -162.507058 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -594.951006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083386 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.078 local terms energy: -159.935215 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.353 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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -595.518942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696340 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -151.485170 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.649 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.692274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938357 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.002 local terms energy: -155.804534 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -590.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962506 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.167 local terms energy: -153.514601 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.256 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: 483 Temperature: 1.200000 Total energy: -570.798267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187309 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.008 local terms energy: -143.843971 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -50.617 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -569.860222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090465 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.002 local terms energy: -144.123904 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -573.374258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579169 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -152.280438 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -466.006707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.006707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.951229 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.128 local terms energy: -118.528497 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -34.702 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -620.580084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.580084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009589 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -179.046 Base-Backbone interact. energy: -0.041 local terms energy: -163.754238 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -604.635503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803381 (E_RNA) where: Base-Base interactions energy: -445.376 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.014 local terms energy: -159.421201 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520859 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.005 local terms energy: -145.781368 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -591.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147506 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.580 local terms energy: -149.382108 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -596.998448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998448 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.000 local terms energy: -151.173712 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -576.691683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103853 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -145.274022 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.598 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -578.364687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707745 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.006 local terms energy: -157.642517 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.097 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -561.759803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849942 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.025 local terms energy: -128.248045 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -46.526 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -569.848856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163460 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.012 local terms energy: -155.207158 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -465.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618985 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -133.353 Base-Backbone interact. energy: 0.740 local terms energy: -105.990700 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -617.624407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.902018 (E_RNA) where: Base-Base interactions energy: -451.655 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.002 local terms energy: -166.244793 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.104 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -607.543987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.543987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677049 (E_RNA) where: Base-Base interactions energy: -450.194 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.165 local terms energy: -157.317963 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.563 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -601.063634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315418 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.588 local terms energy: -156.452610 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -587.748430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809294 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.001 local terms energy: -143.034472 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -588.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871322 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.002 local terms energy: -155.890835 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -581.755496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141832 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.002 local terms energy: -157.948528 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.453 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.668464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807694 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.353 local terms energy: -139.805493 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -566.532240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274530 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.046 local terms energy: -155.382011 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -551.630299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.630299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214415 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -142.586069 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -464.254829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.563054 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -129.444 Base-Backbone interact. energy: 2.710 local terms energy: -121.107499 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -614.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.109340 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.512826 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.611 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -614.904335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.056659 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.408578 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499794 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.018 local terms energy: -151.851214 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -595.271028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351825 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.156 local terms energy: -158.356744 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.018 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -582.893064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066588 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.001 local terms energy: -143.841863 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -575.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165648 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.279 local terms energy: -144.243289 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -585.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077544 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.002 local terms energy: -152.453061 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -559.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829020 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.131 local terms energy: -143.021279 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -559.335683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878094 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.005 local terms energy: -130.162811 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -456.767006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.767006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527932 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.219 local terms energy: -104.938039 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -618.711344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.711344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.897414 (E_RNA) where: Base-Base interactions energy: -461.365 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.002 local terms energy: -157.531107 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.134 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: 487 Temperature: 0.950000 Total energy: -615.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701358 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -174.174 Base-Backbone interact. energy: 1.364 local terms energy: -163.332710 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.998 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: 487 Temperature: 1.000000 Total energy: -610.311798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361456 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.000 local terms energy: -160.886734 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.294 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -603.985408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232148 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.000 local terms energy: -165.619707 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.953 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -585.620154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707519 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -144.661134 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.337 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -577.343480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794920 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.003 local terms energy: -155.886369 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.548 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -577.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770564 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.002 local terms energy: -138.555119 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.150 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -568.863758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351604 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.005 local terms energy: -143.638806 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -562.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737457 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.124 local terms energy: -147.138097 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -475.407914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.407914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689820 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -129.953 Base-Backbone interact. energy: 0.835 local terms energy: -109.981371 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -616.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.588302 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.021361 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -608.484110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936850 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.000 local terms energy: -162.177219 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.427 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -610.516278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660793 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.005 local terms energy: -166.482555 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -603.917435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093258 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.003 local terms energy: -162.730964 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.589 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -581.228903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423933 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -160.532 Base-Backbone interact. energy: 1.106 local terms energy: -161.794851 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -586.759318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423122 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.041 local terms energy: -160.933047 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.868 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -580.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576532 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.260 local terms energy: -151.753991 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -563.211447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494767 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.004 local terms energy: -144.837168 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.393 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -550.532313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.532313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940325 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.160 local terms energy: -145.330599 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -46.674 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -459.600722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.600722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.726806 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.787 local terms energy: -101.537262 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -31.858 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -617.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.926900 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.041 local terms energy: -168.816086 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.474273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722749 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.057 local terms energy: -162.462022 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -606.284572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602983 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.001 local terms energy: -165.579243 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -593.931739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528201 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.438 local terms energy: -159.700183 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.383 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -586.983345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072603 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.074 local terms energy: -153.532872 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.039 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: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -573.977008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290335 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.288 local terms energy: -155.628884 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.095 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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374534 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.946142 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -563.509419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232930 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.000 local terms energy: -147.836976 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -554.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900742 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.231 local terms energy: -144.334719 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.389 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -449.610754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.610754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.466518 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -129.605 Base-Backbone interact. energy: -1.152 local terms energy: -110.090157 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -613.427962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.427962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.565200 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.238 local terms energy: -163.278237 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -617.878323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994694 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.002 local terms energy: -170.989777 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.381 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -606.128452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603241 (E_RNA) where: Base-Base interactions energy: -452.798 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.280 local terms energy: -153.525760 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.547 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -585.856024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199072 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.004 local terms energy: -148.527679 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -590.833319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.833319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144635 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.043 local terms energy: -154.936776 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -575.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729589 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.173 local terms energy: -154.519653 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -574.591263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646080 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.022 local terms energy: -147.822029 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.497 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -565.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371406 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.004 local terms energy: -152.031781 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -555.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.424277 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.004 local terms energy: -140.213336 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -451.833390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.034450 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -125.465 Base-Backbone interact. energy: 0.290 local terms energy: -121.722024 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.440537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.440537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549640 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.001 local terms energy: -163.180898 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -603.739929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100761 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -166.217113 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -606.910855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022552 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.002 local terms energy: -166.355767 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -588.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156275 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -149.434832 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -590.607425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.607425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837222 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.002 local terms energy: -157.864859 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -582.734789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068173 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.002 local terms energy: -145.427961 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -579.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442698 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -148.993472 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.414 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -571.014446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407377 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.008 local terms energy: -148.781079 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.438 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -567.400362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628009 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.012 local terms energy: -157.829687 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -450.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.002321 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -122.154 Base-Backbone interact. energy: -1.321 local terms energy: -119.236607 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -31.504 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -618.111514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.111514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.208210 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.211 local terms energy: -167.372508 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -596.593186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743278 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.579 local terms energy: -153.813940 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -600.282336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533067 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.289 local terms energy: -158.228891 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.588 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -603.792070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128911 (E_RNA) where: Base-Base interactions energy: -440.855 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.000 local terms energy: -163.273224 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.185 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -589.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295305 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -154.119163 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -565.432578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083092 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.108 local terms energy: -143.497013 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -45.049 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -579.511817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001411 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.001 local terms energy: -149.328341 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -574.779016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166742 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -151.805639 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -560.062153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008917 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.008 local terms energy: -145.977272 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -454.244003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.244003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179422 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.443 local terms energy: -124.432475 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 11.935 (S_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: 493 Temperature: 0.900000 Total energy: -615.015462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.160801 (E_RNA) where: Base-Base interactions energy: -445.447 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.172 local terms energy: -169.541819 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -606.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197164 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.004 local terms energy: -156.676041 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -594.081870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214835 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.284 local terms energy: -159.866580 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -588.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526822 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.165 local terms energy: -156.454798 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -597.486349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076640 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.128449 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -589.672580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976950 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.008 local terms energy: -146.983722 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.899 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -565.743070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081764 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.036 local terms energy: -147.398456 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.114 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -567.181205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588800 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.044 local terms energy: -139.185374 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -565.517891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648492 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.002 local terms energy: -148.489500 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.031 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -477.596333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.596333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490085 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.832 local terms energy: -123.233731 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -616.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.695819 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.003 local terms energy: -157.399626 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -612.279391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809641 (E_RNA) where: Base-Base interactions energy: -445.728 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.041 local terms energy: -167.040359 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -596.315440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801920 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -168.832 Base-Backbone interact. energy: -1.145 local terms energy: -157.104430 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.248 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -582.988061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199589 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.157 local terms energy: -152.482602 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -594.325606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711678 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.238 local terms energy: -156.087148 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -584.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742846 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.000 local terms energy: -152.178682 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -584.009096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562781 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.315 local terms energy: -161.474884 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.526 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: 494 Temperature: 1.250000 Total energy: -567.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799290 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.487 local terms energy: -138.490470 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -47.231 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -567.062521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582801 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.068 local terms energy: -142.735102 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -500.640286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194067 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.006 local terms energy: -128.614862 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H81-729ef530_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -612.856374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.856374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054261 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.850130 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.799 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -616.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.252025 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.001 local terms energy: -166.620067 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -596.651479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819790 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.130 local terms energy: -162.548838 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -596.363275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511876 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.559918 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -575.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802774 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.167 local terms energy: -155.071047 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.814 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -573.273710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312412 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -152.901108 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -567.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643691 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.002 local terms energy: -141.926567 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.105 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: 495 Temperature: 1.250000 Total energy: -556.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541419 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.518 local terms energy: -140.991990 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -551.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650457 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.600 local terms energy: -139.983276 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -43.999 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -475.580180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.580180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.480263 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.044 local terms energy: -106.112896 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -612.887554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.887554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352478 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.157 local terms energy: -171.176661 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.776 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -605.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799136 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.856617 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -609.111604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496772 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -167.130424 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.424 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -603.503202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751694 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.006 local terms energy: -159.139264 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -579.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829776 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.005 local terms energy: -151.354616 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -577.890577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275942 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.038 local terms energy: -158.448464 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -565.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412447 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.583 local terms energy: -145.315397 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -565.964621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070678 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.007 local terms energy: -140.836763 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -563.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526454 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.034 local terms energy: -141.366789 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -486.390159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278738 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.883 local terms energy: -129.039428 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.446 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)