SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_50-591b1108/inputs/seq.fa: 2 curr_seq: _AUAUACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUAUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUAUACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUAUAU 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: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932776 (E_RNA) where: Base-Base interactions energy: -2.139 where: short stacking energy: -2.139 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: 756.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -330.874240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.874240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.293162 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.123 local terms energy: -127.699092 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 20.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -331.789430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.789430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033666 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.598 local terms energy: -107.987337 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -334.497386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.497386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.745871 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.198 local terms energy: -118.550714 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -306.591466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.591466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.620634 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.630 local terms energy: -103.842258 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -365.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890416 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.220 local terms energy: -114.839791 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 19.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -292.057224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.057224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678548 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.377 local terms energy: -111.774078 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 22.621 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -297.045300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.045300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.104021 (E_RNA) where: Base-Base interactions energy: -210.596 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.528 local terms energy: -105.979251 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 20.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.288665 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.066 local terms energy: -85.708530 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -290.539301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.539301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298037 (E_RNA) where: Base-Base interactions energy: -206.407 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.162 local terms energy: -103.821198 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 17.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -300.263652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.263652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.144578 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.705 local terms energy: -98.263461 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -393.978416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.978416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.813038 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.506 local terms energy: -118.748073 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 14.835 (S_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: -341.218306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.218306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.425432 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.034 local terms energy: -107.291388 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -330.110936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.110936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.267787 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.275 local terms energy: -112.971124 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -372.678971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.678971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.954405 (E_RNA) where: Base-Base interactions energy: -280.705 where: short stacking energy: -104.138 Base-Backbone interact. energy: 1.365 local terms energy: -109.663474 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.152213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.649442 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.519 local terms energy: -109.826572 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.111508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.111508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626070 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -103.636 Base-Backbone interact. energy: -1.306 local terms energy: -113.890506 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 21.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -388.629794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.360499 (E_RNA) where: Base-Base interactions energy: -296.915 where: short stacking energy: -117.423 Base-Backbone interact. energy: 1.038 local terms energy: -102.483743 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -374.184964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684856 (E_RNA) where: Base-Base interactions energy: -280.159 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.131 local terms energy: -107.394869 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -357.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.491966 (E_RNA) where: Base-Base interactions energy: -265.114 where: short stacking energy: -104.076 Base-Backbone interact. energy: -1.410 local terms energy: -100.968678 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -325.766297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.766297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.372176 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.654 local terms energy: -102.595709 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -2.933 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 19.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -385.963332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.963332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.998037 (E_RNA) where: Base-Base interactions energy: -280.260 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.402 local terms energy: -118.264591 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -355.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.071893 (E_RNA) where: Base-Base interactions energy: -249.754 where: short stacking energy: -89.061 Base-Backbone interact. energy: 1.573 local terms energy: -120.890753 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 13.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -406.354112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.354112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.596168 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -110.972 Base-Backbone interact. energy: 1.673 local terms energy: -123.633568 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -381.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168204 (E_RNA) where: Base-Base interactions energy: -281.780 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.524 local terms energy: -105.981006 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -369.267112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.267112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767609 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.633 local terms energy: -115.453782 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 20.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -371.572695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.572695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.596086 (E_RNA) where: Base-Base interactions energy: -273.968 where: short stacking energy: -111.404 Base-Backbone interact. energy: 1.296 local terms energy: -114.924105 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 16.023 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -423.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.703434 (E_RNA) where: Base-Base interactions energy: -314.875 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.022 local terms energy: -113.806973 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -406.031869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.784270 (E_RNA) where: Base-Base interactions energy: -285.999 where: short stacking energy: -109.094 Base-Backbone interact. energy: -0.020 local terms energy: -127.109585 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -366.644337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.511440 (E_RNA) where: Base-Base interactions energy: -271.521 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.528 local terms energy: -108.462542 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 13.867 (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: 4 Temperature: 1.350000 Total energy: -377.643007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.326903 (E_RNA) where: Base-Base interactions energy: -277.641 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.075 local terms energy: -109.610284 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -399.440585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.440585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.574941 (E_RNA) where: Base-Base interactions energy: -287.375 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.287 local terms energy: -130.945659 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 19.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.629208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726258 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.611 local terms energy: -130.592059 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -369.135365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.250181 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.261 local terms energy: -112.455269 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -380.688148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.501227 (E_RNA) where: Base-Base interactions energy: -280.924 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.514 local terms energy: -113.062769 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 13.813 (S_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: -426.801259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495332 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -113.709 Base-Backbone interact. energy: 0.025 local terms energy: -116.342798 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -456.406202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.406202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614569 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.008 local terms energy: -122.997052 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.937869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.462559 (E_RNA) where: Base-Base interactions energy: -290.001 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.812 local terms energy: -107.931626 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 17.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -403.701742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.557379 (E_RNA) where: Base-Base interactions energy: -295.279 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.209 local terms energy: -117.069616 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -381.970783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.970783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.778828 (E_RNA) where: Base-Base interactions energy: -286.530 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.566 local terms energy: -110.683030 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 15.808 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -359.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652728 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.006 local terms energy: -106.621281 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -461.572513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059637 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -118.164 Base-Backbone interact. energy: 0.829 local terms energy: -137.348938 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.337799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.337799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.904978 (E_RNA) where: Base-Base interactions energy: -322.544 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.267 local terms energy: -123.093657 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 16.567 (S_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: 6 Temperature: 1.000000 Total energy: -390.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.537954 (E_RNA) where: Base-Base interactions energy: -286.409 where: short stacking energy: -106.709 Base-Backbone interact. energy: -0.177 local terms energy: -123.951901 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -361.021465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.672215 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.867 local terms energy: -105.458244 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 9.651 (S_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: 6 Temperature: 1.100000 Total energy: -468.667879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.667879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.472499 (E_RNA) where: Base-Base interactions energy: -340.734 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.038 local terms energy: -132.700806 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -412.806556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.806556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.706956 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.275 local terms energy: -109.328785 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -415.785891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.729833 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.463 local terms energy: -135.238084 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144837 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -97.986 Base-Backbone interact. energy: -1.413 local terms energy: -104.489726 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 8.384 (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: 6 Temperature: 1.300000 Total energy: -360.297260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466861 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.305 local terms energy: -111.776566 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 15.170 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -411.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.294409 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -118.440 Base-Backbone interact. energy: -1.370 local terms energy: -112.221282 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.862679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.959550 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -110.806 Base-Backbone interact. energy: -1.049 local terms energy: -138.032227 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -422.084440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.084440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906845 (E_RNA) where: Base-Base interactions energy: -302.551 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.328 local terms energy: -133.027900 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 13.822 (S_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: 7 Temperature: 1.000000 Total energy: -416.009664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.009664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.404868 (E_RNA) where: Base-Base interactions energy: -312.161 where: short stacking energy: -109.749 Base-Backbone interact. energy: 1.947 local terms energy: -122.190288 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 16.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -482.325024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170260 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.984 local terms energy: -139.528260 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -360.562807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046869 (E_RNA) where: Base-Base interactions energy: -272.423 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.368 local terms energy: -101.256166 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -433.935752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915742 (E_RNA) where: Base-Base interactions energy: -318.651 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.200 local terms energy: -123.511930 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -394.857408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.857408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.024705 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.392 local terms energy: -120.945698 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -404.247799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.247799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.189801 (E_RNA) where: Base-Base interactions energy: -293.641 where: short stacking energy: -103.845 Base-Backbone interact. energy: 1.057 local terms energy: -120.605960 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -391.055340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.055340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936443 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.282 local terms energy: -111.041360 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 8.881 (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: 7 Temperature: 1.350000 Total energy: -382.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.034916 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.657 local terms energy: -110.039845 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 11.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -475.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.933126 (E_RNA) where: Base-Base interactions energy: -344.538 where: short stacking energy: -120.388 Base-Backbone interact. energy: -1.235 local terms energy: -136.429734 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -423.990304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.629776 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.199 local terms energy: -130.409618 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 12.639 (S_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: 8 Temperature: 1.000000 Total energy: -494.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408257 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.131 local terms energy: -142.647514 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.658 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -388.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.815629 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.498 local terms energy: -122.736698 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 17.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -454.571306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.571306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.646931 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.134 local terms energy: -129.575688 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -380.046890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.350266 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.056 local terms energy: -111.231578 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -434.405234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.405234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.252688 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -114.102 Base-Backbone interact. energy: 1.555 local terms energy: -122.062120 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -360.439736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.439736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.353498 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.303 local terms energy: -102.275814 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.150916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513568 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.707 local terms energy: -121.433624 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 17.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -351.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.083818 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.325 local terms energy: -95.260871 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -486.156016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411391 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.608 local terms energy: -136.732563 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -513.584230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433936 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.847 local terms energy: -151.648694 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -436.218344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.218344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.396410 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.618 local terms energy: -134.810122 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 16.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -465.675821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.675821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448944 (E_RNA) where: Base-Base interactions energy: -347.035 where: short stacking energy: -139.089 Base-Backbone interact. energy: 0.620 local terms energy: -129.033667 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 9.773 (S_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: 9 Temperature: 1.100000 Total energy: -394.949067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.949067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.720460 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -107.890 Base-Backbone interact. energy: -1.308 local terms energy: -131.293303 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 14.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -446.757019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968200 (E_RNA) where: Base-Base interactions energy: -330.374 where: short stacking energy: -122.502 Base-Backbone interact. energy: 0.301 local terms energy: -121.895062 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -375.912331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.912331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397373 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.060 local terms energy: -103.179530 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -416.308558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.308558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714176 (E_RNA) where: Base-Base interactions energy: -303.492 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.245 local terms energy: -122.977222 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 10.406 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -376.285628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.095868 (E_RNA) where: Base-Base interactions energy: -283.230 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.729 local terms energy: -96.137170 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.374 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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -397.565872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.565872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.445513 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.530 local terms energy: -106.863291 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -524.085321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684406 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -140.766 Base-Backbone interact. energy: 1.293 local terms energy: -140.427893 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -474.432616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.432616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025268 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -131.278 Base-Backbone interact. energy: -1.486 local terms energy: -126.971899 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.547726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.547726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913950 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.031 local terms energy: -138.707942 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -441.181178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.455182 (E_RNA) where: Base-Base interactions energy: -334.727 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.016 local terms energy: -123.712919 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 17.274 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -483.396558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.396558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.839708 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -126.039 Base-Backbone interact. energy: 1.817 local terms energy: -134.056963 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -33.708 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: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -366.878918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.368806 (E_RNA) where: Base-Base interactions energy: -276.447 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.627 local terms energy: -107.295063 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -403.551483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.551483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.570712 (E_RNA) where: Base-Base interactions energy: -291.282 where: short stacking energy: -111.192 Base-Backbone interact. energy: 5.286 local terms energy: -128.574659 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -367.896132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.896132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.466033 (E_RNA) where: Base-Base interactions energy: -271.302 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.590 local terms energy: -114.574098 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -413.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.440560 (E_RNA) where: Base-Base interactions energy: -306.096 where: short stacking energy: -115.365 Base-Backbone interact. energy: 0.366 local terms energy: -117.710295 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -378.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.513876 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.299 local terms energy: -106.211444 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -521.462888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595227 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -136.324 Base-Backbone interact. energy: 0.273 local terms energy: -147.707504 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -497.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.110981 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.045 local terms energy: -139.129502 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -472.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699666 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.927 local terms energy: -127.641196 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -482.411911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945080 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -125.294 Base-Backbone interact. energy: 0.449 local terms energy: -126.104127 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -440.909077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.909077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.058999 (E_RNA) where: Base-Base interactions energy: -333.030 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.604 local terms energy: -123.424730 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 16.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -411.504678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.504678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034494 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.943 local terms energy: -121.258809 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 15.530 (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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -355.909036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.958739 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.495 local terms energy: -115.266516 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 23.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -394.018984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.702919 (E_RNA) where: Base-Base interactions energy: -285.393 where: short stacking energy: -109.377 Base-Backbone interact. energy: -1.412 local terms energy: -119.897067 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -405.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.017650 (E_RNA) where: Base-Base interactions energy: -294.192 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.157 local terms energy: -119.285172 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -356.509623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962118 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.627 local terms energy: -103.840827 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 10.452 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -509.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075853 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.251 local terms energy: -139.437106 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 3.371 (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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -518.928645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.928645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151684 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.472 local terms energy: -152.235886 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 2.223 (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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -481.622611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026899 (E_RNA) where: Base-Base interactions energy: -344.787 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.351 local terms energy: -140.888786 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 4.404 (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: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.316461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.316461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945635 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -124.034 Base-Backbone interact. energy: 0.343 local terms energy: -137.750261 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -428.402177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.758783 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.873 local terms energy: -117.992619 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -425.397915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.397915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760639 (E_RNA) where: Base-Base interactions energy: -314.358 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.853 local terms energy: -127.549900 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 17.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -427.605622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.605622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.471663 (E_RNA) where: Base-Base interactions energy: -317.298 where: short stacking energy: -114.786 Base-Backbone interact. energy: 4.692 local terms energy: -123.865951 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -333.430212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.430212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950534 (E_RNA) where: Base-Base interactions energy: -261.610 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.117 local terms energy: -96.223895 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 24.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -389.840217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.840217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.043643 (E_RNA) where: Base-Base interactions energy: -292.493 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.275 local terms energy: -102.577632 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -427.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927545 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.001 local terms energy: -129.537922 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -512.048467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547921 (E_RNA) where: Base-Base interactions energy: -383.881 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.024 local terms energy: -131.642648 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -534.563013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952534 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -147.016 Base-Backbone interact. energy: 0.637 local terms energy: -148.639372 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -41.673 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: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.165428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.165428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286242 (E_RNA) where: Base-Base interactions energy: -361.549 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.254 local terms energy: -129.169625 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.493654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.933997 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.206 local terms energy: -136.682481 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -414.164570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.164570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.202926 (E_RNA) where: Base-Base interactions energy: -313.633 where: short stacking energy: -116.873 Base-Backbone interact. energy: -1.784 local terms energy: -109.785960 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -430.048198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.048198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.995874 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.385 local terms energy: -122.857644 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 12.948 (S_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: 13 Temperature: 1.200000 Total energy: -425.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718610 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -120.809 Base-Backbone interact. energy: -0.061 local terms energy: -118.770157 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 17.217 (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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -395.397159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.397159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.914574 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.203 local terms energy: -119.405725 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -327.704012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045376 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.249 local terms energy: -101.688549 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 26.341 (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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -481.886322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.886322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.481085 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -131.646 Base-Backbone interact. energy: 0.179 local terms energy: -118.626984 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -540.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282294 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.290 local terms energy: -147.721608 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632896 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.972 local terms energy: -141.300692 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.976 (S_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: 14 Temperature: 1.000000 Total energy: -491.582418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.582418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.303132 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.037 local terms energy: -128.198752 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -490.544125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225129 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.716 local terms energy: -124.716869 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -435.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.434663 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.658 local terms energy: -120.967352 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -31.131 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -421.158166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.855869 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -113.803 Base-Backbone interact. energy: -1.128 local terms energy: -120.194584 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 14.698 (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: 14 Temperature: 1.200000 Total energy: -431.554373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.554373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.500724 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -138.483 Base-Backbone interact. energy: 0.115 local terms energy: -110.740889 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 18.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -388.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.290728 (E_RNA) where: Base-Base interactions energy: -295.305 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.369 local terms energy: -105.483089 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -526.736762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.736762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001032 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.003 local terms energy: -139.770518 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -44.004 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -345.000455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.466841 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.695 local terms energy: -110.993487 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 23.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -543.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306946 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.176 local terms energy: -153.615200 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -519.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.286949 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.056 local terms energy: -141.916118 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -516.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142598 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.008 local terms energy: -141.078425 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -485.148912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285810 (E_RNA) where: Base-Base interactions energy: -364.766 where: short stacking energy: -127.654 Base-Backbone interact. energy: 2.608 local terms energy: -124.128557 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -445.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715700 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -124.292 Base-Backbone interact. energy: -1.099 local terms energy: -127.042390 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -439.543671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.543671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.988617 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.099 local terms energy: -128.032890 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 16.445 (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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -430.983496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.948053 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.297 local terms energy: -122.250542 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -541.111497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.111497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384562 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.008 local terms energy: -130.498760 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -374.058682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.058682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.017086 (E_RNA) where: Base-Base interactions energy: -278.394 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.113 local terms energy: -105.988360 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -366.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.817762 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.360 local terms energy: -125.304786 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 27.050 (S_DIST_RNA) chem. 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: -548.009595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679413 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.046 local terms energy: -150.208771 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.004 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -527.176618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842205 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.008 local terms energy: -152.829638 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 4.666 (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: 16 Temperature: 1.000000 Total energy: -502.085241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.085241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519893 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -139.943 Base-Backbone interact. energy: 0.209 local terms energy: -125.631521 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.435 (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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -483.357805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629794 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -129.777 Base-Backbone interact. energy: 0.382 local terms energy: -127.728484 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -444.428785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.428785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449430 (E_RNA) where: Base-Base interactions energy: -318.883 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.073 local terms energy: -136.493952 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -436.840432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.840432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.898445 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.471 local terms energy: -117.986529 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -551.325700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439045 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.007 local terms energy: -145.951823 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -436.683322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.302355 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.470 local terms energy: -116.053831 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -398.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235947 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -112.302 Base-Backbone interact. energy: 1.794 local terms energy: -132.571856 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 25.758 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -373.649483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.649483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923819 (E_RNA) where: Base-Base interactions energy: -272.282 where: short stacking energy: -103.638 Base-Backbone interact. energy: 0.869 local terms energy: -111.542948 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -551.892328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754876 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.627 local terms energy: -154.084956 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -527.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.553316 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.078 local terms energy: -144.545300 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -518.598073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338051 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.078 local terms energy: -141.103752 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 3.740 (S_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: 17 Temperature: 1.050000 Total energy: -504.820043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623209 (E_RNA) where: Base-Base interactions energy: -373.011 where: short stacking energy: -134.996 Base-Backbone interact. energy: 0.701 local terms energy: -133.313060 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -433.240883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.240883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735182 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.180 local terms energy: -131.114572 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 16.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -562.715506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.715506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225538 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.042 local terms energy: -146.521409 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -401.254863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.254863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.729830 (E_RNA) where: Base-Base interactions energy: -298.901 where: short stacking energy: -104.894 Base-Backbone interact. energy: 0.593 local terms energy: -114.420936 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 11.475 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -475.465841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199429 (E_RNA) where: Base-Base interactions energy: -344.859 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.536 local terms energy: -136.804124 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -382.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.513928 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.371 local terms energy: -132.563833 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 21.605 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -385.254237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.254237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339838 (E_RNA) where: Base-Base interactions energy: -283.627 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.465 local terms energy: -111.247962 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 10.086 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -539.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714227 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.003 local terms energy: -150.034872 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 3.495 (S_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: 18 Temperature: 0.950000 Total energy: -520.285908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.682522 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.032 local terms energy: -140.560126 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363097 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.016 local terms energy: -138.437177 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -497.102785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.883013 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -133.863 Base-Backbone interact. energy: 0.323 local terms energy: -126.687589 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -34.691 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -561.643459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812535 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.005 local terms energy: -146.755341 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -45.342 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -424.305505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.305505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138160 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -127.890 Base-Backbone interact. energy: 0.952 local terms energy: -130.767577 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 16.833 (S_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: 18 Temperature: 1.200000 Total energy: -488.897019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.321875 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.611 local terms energy: -127.032950 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -385.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.845506 (E_RNA) where: Base-Base interactions energy: -280.620 where: short stacking energy: -93.695 Base-Backbone interact. energy: 0.460 local terms energy: -116.684842 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -387.676306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.760853 (E_RNA) where: Base-Base interactions energy: -279.647 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.079 local terms energy: -121.034646 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -375.605962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.605962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556252 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.500 local terms energy: -103.654213 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 25.950 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -534.882786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.882786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055800 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.032 local terms energy: -150.305081 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -525.104221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487243 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.002 local terms energy: -147.931805 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -521.962429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.975390 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.050 local terms energy: -139.182572 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -565.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929862 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -155.923 Base-Backbone interact. energy: 0.062 local terms energy: -154.269602 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -484.158780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705129 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.110 local terms energy: -132.597823 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.598 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -502.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.292130 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.425 local terms energy: -144.921108 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 7.605 (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: 19 Temperature: 1.200000 Total energy: -427.957672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.957672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947767 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.487 local terms energy: -129.206881 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -450.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645325 (E_RNA) where: Base-Base interactions energy: -316.546 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.025 local terms energy: -142.074543 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -378.287257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.287257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.330369 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.894 local terms energy: -120.484566 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -423.144706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.144706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872910 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.334 local terms energy: -120.998875 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 21.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -534.191963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.191963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988810 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.167 local terms energy: -146.878078 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.486919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.486919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971493 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.186 local terms energy: -149.793416 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.051 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -582.970474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661803 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.419 local terms energy: -168.914127 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -505.726742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.726742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.471179 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.348 local terms energy: -130.678473 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -36.465 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.222681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.333685 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.874 local terms energy: -138.564276 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.743619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.743619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.813677 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -124.089 Base-Backbone interact. energy: 0.480 local terms energy: -132.714049 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.350150 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.896 local terms energy: -131.394711 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -431.519786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.519786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.288174 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -122.805 Base-Backbone interact. energy: 0.261 local terms energy: -124.468614 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 15.768 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -451.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.704039 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.048 local terms energy: -125.469998 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 22.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -340.385578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.385578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701425 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -77.750 Base-Backbone interact. energy: -2.225 local terms energy: -108.788742 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -550.189879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160213 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.019 local terms energy: -146.857744 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -593.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527322 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.001 local terms energy: -172.940001 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.199 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: 21 Temperature: 1.000000 Total energy: -520.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158560 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.094 local terms energy: -136.876802 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -508.558364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.558364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907835 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.882 local terms energy: -133.133916 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 2.349 (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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -504.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940630 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -133.303 Base-Backbone interact. energy: 0.217 local terms energy: -147.040129 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.832 (S_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: 21 Temperature: 1.150000 Total energy: -499.014744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.014744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773642 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.480 local terms energy: -135.069775 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -480.513615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922798 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.642 local terms energy: -137.923001 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -477.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992855 (E_RNA) where: Base-Base interactions energy: -348.112 where: short stacking energy: -133.898 Base-Backbone interact. energy: 1.544 local terms energy: -149.424783 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 18.733 (S_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: 21 Temperature: 1.300000 Total energy: -402.475489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.475489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.451766 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.795 local terms energy: -123.585211 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 19.976 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -340.777668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.777668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.943634 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -96.419 Base-Backbone interact. energy: -1.126 local terms energy: -107.431660 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 17.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -603.206979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519192 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.003 local terms energy: -169.038996 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.508 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -549.959916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117466 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.370 local terms energy: -154.808991 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -533.787441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885567 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.431 local terms energy: -140.903588 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -42.882 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: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -497.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782034 (E_RNA) where: Base-Base interactions energy: -363.857 where: short stacking energy: -140.505 Base-Backbone interact. energy: 0.352 local terms energy: -141.277214 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 6.876 (S_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: 22 Temperature: 1.100000 Total energy: -510.248642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117737 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.283 local terms energy: -140.229072 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.932 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.589662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.589662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135614 (E_RNA) where: Base-Base interactions energy: -352.779 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.779 local terms energy: -141.135927 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.284 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -478.418854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.334548 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.002 local terms energy: -138.401183 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 17.916 (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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -458.937083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354265 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -128.583 Base-Backbone interact. energy: 0.863 local terms energy: -116.673610 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.088 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -410.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.332589 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -119.516 Base-Backbone interact. energy: -1.466 local terms energy: -121.347423 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -394.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.798428 (E_RNA) where: Base-Base interactions energy: -297.494 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.291 local terms energy: -113.013881 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -592.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801858 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.036 local terms energy: -156.679881 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -543.063061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527329 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.061 local terms energy: -144.153631 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -540.629375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079887 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.105 local terms energy: -148.935557 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -503.265587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024552 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.281 local terms energy: -143.250183 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -502.188068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406264 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -133.589 Base-Backbone interact. energy: 2.104 local terms energy: -138.806247 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.270095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506770 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -148.644 Base-Backbone interact. energy: 0.166 local terms energy: -144.671011 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 21.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -477.019452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.633658 (E_RNA) where: Base-Base interactions energy: -347.820 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.542 local terms energy: -129.271841 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -437.775725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.775725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.747495 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.684 local terms energy: -119.849033 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -420.867502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.867502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.075831 (E_RNA) where: Base-Base interactions energy: -317.197 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.149 local terms energy: -119.729620 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 16.208 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -367.234874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.500568 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -103.157 Base-Backbone interact. energy: -1.371 local terms energy: -119.208883 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -593.295634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503990 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.002 local terms energy: -167.041727 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -555.336123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.336123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688895 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.643 local terms energy: -161.405495 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -45.262 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -536.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831863 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.492 local terms energy: -150.045739 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -504.710014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.467736 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.118 local terms energy: -144.891843 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -490.358669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062732 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -136.852 Base-Backbone interact. energy: 5.055 local terms energy: -134.547229 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -504.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689834 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.002 local terms energy: -136.350350 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 22.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -489.074996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.074996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.363018 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -129.651 Base-Backbone interact. energy: 2.372 local terms energy: -131.994964 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -33.100 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -470.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.951266 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.008 local terms energy: -125.840514 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -409.293935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.293935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.653789 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -121.407 Base-Backbone interact. energy: 1.106 local terms energy: -127.644401 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 17.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -423.753855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.049896 (E_RNA) where: Base-Base interactions energy: -308.902 where: short stacking energy: -111.413 Base-Backbone interact. energy: 0.040 local terms energy: -123.187731 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.004815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068399 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.001 local terms energy: -167.377402 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.274 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -566.389935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921820 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.013 local terms energy: -151.563022 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -556.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797249 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.112 local terms energy: -160.838012 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 4.424 (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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -511.024128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627021 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.107 local terms energy: -139.258734 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -502.365703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860747 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.297 local terms energy: -138.688668 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799742 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.002 local terms energy: -144.016727 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 21.284 (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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -481.151901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095928 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -127.851 Base-Backbone interact. energy: 1.718 local terms energy: -137.692122 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -499.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.878072 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.029 local terms energy: -129.299545 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -415.423946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.423946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.934170 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.651 local terms energy: -117.799778 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 18.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -422.414351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.137656 (E_RNA) where: Base-Base interactions energy: -316.436 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.445 local terms energy: -114.256218 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 8.723 (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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -576.833262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146971 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.002 local terms energy: -166.082245 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -581.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374058 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.081 local terms energy: -160.414479 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -515.503285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.503285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986364 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -145.802 Base-Backbone interact. energy: 2.074 local terms energy: -137.555760 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 1.483 (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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.118593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.118593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612326 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.894 local terms energy: -148.291057 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -501.198801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.198801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709222 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.025 local terms energy: -141.486284 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 21.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -485.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756621 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.301 local terms energy: -133.773071 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 3.236 (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: 26 Temperature: 1.200000 Total energy: -532.675077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.675077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011246 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.014 local terms energy: -129.569747 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -467.957921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.957921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457235 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -129.775 Base-Backbone interact. energy: 3.888 local terms energy: -139.072898 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.469127 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.858 local terms energy: -126.052107 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 9.454 (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: 26 Temperature: 1.350000 Total energy: -381.860934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.860934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.687749 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.633 local terms energy: -128.868362 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 20.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -577.272429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722005 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.006 local terms energy: -168.599167 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.992598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047803 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.171 local terms energy: -160.753265 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -517.677983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.677983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117886 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.151 local terms energy: -134.807985 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -525.898608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251205 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.003 local terms energy: -159.969654 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 21.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -535.559197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532766 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.298 local terms energy: -142.438681 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -567.510055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681054 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.002 local terms energy: -149.249121 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.108 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -473.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417470 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.332 local terms energy: -139.885187 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 4.273 (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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -453.598740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.169539 (E_RNA) where: Base-Base interactions energy: -340.892 where: short stacking energy: -124.997 Base-Backbone interact. energy: -1.645 local terms energy: -116.633247 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -448.252775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.252775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746846 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.588 local terms energy: -129.582980 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.183127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933259 (E_RNA) where: Base-Base interactions energy: -288.042 where: short stacking energy: -117.265 Base-Backbone interact. energy: -1.610 local terms energy: -101.281795 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -591.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001889 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.007 local terms energy: -162.999591 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -578.799182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211600 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.002 local terms energy: -152.451747 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -525.401492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010139 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.006 local terms energy: -151.845312 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -501.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227763 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.627 local terms energy: -126.036958 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -564.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959555 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.002 local terms energy: -140.753328 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -561.539480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832626 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.166 local terms energy: -149.595102 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.222 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -447.018089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.018089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.126049 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -125.550 Base-Backbone interact. energy: -1.866 local terms energy: -117.477177 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -470.483817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.483817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358772 (E_RNA) where: Base-Base interactions energy: -342.219 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.196 local terms energy: -132.944223 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -452.797568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297468 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.633 local terms energy: -129.316833 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.500 (S_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: 28 Temperature: 1.350000 Total energy: -391.321933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.321933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464566 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -107.869 Base-Backbone interact. energy: -1.110 local terms energy: -118.932554 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 16.143 (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: 29 Temperature: 0.900000 Total energy: -594.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966383 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.003 local terms energy: -163.437677 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -576.201394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423105 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.047 local terms energy: -162.084968 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -524.922677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655306 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.001 local terms energy: -156.160761 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 16.733 (S_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: 29 Temperature: 1.050000 Total energy: -569.241030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518212 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.006 local terms energy: -148.334508 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -494.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444014 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.026 local terms energy: -134.345698 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.458 (S_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: 29 Temperature: 1.150000 Total energy: -556.448048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796842 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.004 local terms energy: -147.254385 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -44.760 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -446.060755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.030394 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -123.343 Base-Backbone interact. energy: -1.257 local terms energy: -115.439302 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -464.198643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.198643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.383458 (E_RNA) where: Base-Base interactions energy: -330.267 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.453 local terms energy: -136.663873 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -479.435422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.435422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546285 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.403 local terms energy: -132.041628 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 3.111 (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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -379.225898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.225898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.550727 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -111.559 Base-Backbone interact. energy: -1.442 local terms energy: -103.446664 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 17.325 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -587.365086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984869 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.028 local terms energy: -163.620113 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -596.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593631 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.003 local terms energy: -168.288798 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.538 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -581.369944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666916 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.004 local terms energy: -162.731474 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.596 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -509.917597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.917597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611510 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.314 local terms energy: -152.931859 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 18.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -555.415592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816813 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.002 local terms energy: -135.009757 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.313 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -490.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.654251 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -131.310 Base-Backbone interact. energy: 0.888 local terms energy: -136.661123 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 2.680 (S_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: 30 Temperature: 1.200000 Total energy: -467.283388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326954 (E_RNA) where: Base-Base interactions energy: -343.223 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.138 local terms energy: -126.965800 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -443.217446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.217446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939677 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -121.620 Base-Backbone interact. energy: -1.063 local terms energy: -126.567736 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -458.992129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048399 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.552 local terms energy: -133.673116 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.770 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -370.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.702414 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.263 local terms energy: -107.757465 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.878040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045302 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.043 local terms energy: -164.509495 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -588.320275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539953 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.003 local terms energy: -169.639449 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -52.041 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -584.997069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122327 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.000 local terms energy: -158.654284 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.125 (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: 31 Temperature: 1.050000 Total energy: -566.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821444 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -154.455613 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -482.928048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.928048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967755 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.017 local terms energy: -127.545331 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 17.040 (S_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: 31 Temperature: 1.150000 Total energy: -483.058276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649213 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -128.017 Base-Backbone interact. energy: 0.993 local terms energy: -128.695657 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -492.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923184 (E_RNA) where: Base-Base interactions energy: -352.530 where: short stacking energy: -138.736 Base-Backbone interact. energy: 2.110 local terms energy: -143.503017 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 1.589 (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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -432.139444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.765417 (E_RNA) where: Base-Base interactions energy: -321.683 where: short stacking energy: -127.699 Base-Backbone interact. energy: -0.737 local terms energy: -118.345470 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -452.749888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622026 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.190 local terms energy: -139.095241 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -397.230448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.230448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.444961 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.326 local terms energy: -108.842406 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -596.892433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090813 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -165.002 Base-Backbone interact. energy: 0.904 local terms energy: -165.634262 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.776 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -586.123624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500592 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.000 local terms energy: -164.326215 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.023345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104975 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.003 local terms energy: -156.928017 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -568.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213501 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.003 local terms energy: -146.007979 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -497.929348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669575 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -123.591 Base-Backbone interact. energy: 0.364 local terms energy: -141.466286 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -498.466887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553683 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.220 local terms energy: -135.475394 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 18.087 (S_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: 32 Temperature: 1.200000 Total energy: -495.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.299552 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -133.439 Base-Backbone interact. energy: 2.628 local terms energy: -136.727048 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -451.458526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.458526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379926 (E_RNA) where: Base-Base interactions energy: -335.075 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.429 local terms energy: -123.876375 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -454.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.100000 (E_RNA) where: Base-Base interactions energy: -341.231 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.245 local terms energy: -117.623949 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -433.427154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041040 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.754 local terms energy: -119.407874 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -602.869348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932396 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.000 local terms energy: -162.519920 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -589.275343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403737 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.292279 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406992 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.008 local terms energy: -154.997050 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -572.001693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492689 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.003 local terms energy: -158.133237 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.393 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -510.267751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.267751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109690 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.296 local terms energy: -140.148661 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -37.498 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -504.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204474 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.128 local terms energy: -150.491000 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 22.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -488.450316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442545 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -131.471 Base-Backbone interact. energy: 0.082 local terms energy: -138.964343 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. 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: -453.237177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.237177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260866 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.268 local terms energy: -114.572443 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.156 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -452.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.495414 (E_RNA) where: Base-Base interactions energy: -333.348 where: short stacking energy: -123.023 Base-Backbone interact. energy: -1.862 local terms energy: -125.286297 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -442.355850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.355850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.134074 (E_RNA) where: Base-Base interactions energy: -333.774 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.748 local terms energy: -111.611520 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -597.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151843 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.000 local terms energy: -164.338330 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -589.537733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628744 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.158533 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.223 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -576.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286653 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.007 local terms energy: -158.747531 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.815 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -572.401195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920111 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.644783 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -499.497803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502142 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.001 local terms energy: -142.218512 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 19.004 (S_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: 34 Temperature: 1.150000 Total energy: -509.586697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.586697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.662223 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.529 local terms energy: -127.437002 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.031 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -506.383624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794644 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -138.471 Base-Backbone interact. energy: 0.154 local terms energy: -135.511312 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -465.269460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.269460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025955 (E_RNA) where: Base-Base interactions energy: -343.544 where: short stacking energy: -137.345 Base-Backbone interact. energy: 1.355 local terms energy: -135.836609 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -418.295886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.295886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157226 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.848 local terms energy: -113.812408 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -431.527661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.527661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.183172 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -116.248 Base-Backbone interact. energy: 0.824 local terms energy: -119.198103 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 7.656 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029033 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.108633 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -51.388 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -591.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331179 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.774896 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384646 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.455308 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.081 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -581.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383329 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.202 local terms energy: -161.639233 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.337 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -496.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.604005 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.690 local terms energy: -144.456620 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 21.187 (S_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: 35 Temperature: 1.150000 Total energy: -508.749523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857889 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -141.094 Base-Backbone interact. energy: -1.013 local terms energy: -146.092351 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -492.917541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.917541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.935639 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -131.619 Base-Backbone interact. energy: 0.359 local terms energy: -133.799667 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. 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: -473.860749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.860749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.900973 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.378 local terms energy: -132.932808 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 9.040 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -451.705602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.338911 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -122.480 Base-Backbone interact. energy: -1.214 local terms energy: -129.257400 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -410.259486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.259486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.953901 (E_RNA) where: Base-Base interactions energy: -300.539 where: short stacking energy: -112.854 Base-Backbone interact. energy: -1.132 local terms energy: -120.283284 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470994 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.006 local terms energy: -164.732938 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -597.083036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241137 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.001 local terms energy: -165.268109 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.400 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -580.811149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872403 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.007 local terms energy: -154.898390 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -581.715266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007171 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.008 local terms energy: -158.273876 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.132 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -501.759448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.671778 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.005 local terms energy: -136.112466 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 19.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -501.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445516 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -137.422 Base-Backbone interact. energy: 0.328 local terms energy: -144.354464 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -500.221857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738218 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -138.155 Base-Backbone interact. energy: 1.093 local terms energy: -135.238404 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -453.620866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.620866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437671 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.447 local terms energy: -127.296670 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 8.817 (S_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: 36 Temperature: 1.300000 Total energy: -442.241450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.241450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638940 (E_RNA) where: Base-Base interactions energy: -321.766 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.686 local terms energy: -130.186825 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -441.735410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.450824 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.052 local terms energy: -118.552282 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -591.233683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460633 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.043 local terms energy: -161.446132 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -586.300766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640400 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.116634 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -577.620321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941028 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.009 local terms energy: -153.899502 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -573.701343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053079 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.002 local terms energy: -163.284808 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.347 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -490.107136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407019 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.001 local terms energy: -146.393996 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 22.300 (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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -516.428387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.428387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807349 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -141.634 Base-Backbone interact. energy: 1.030 local terms energy: -142.805842 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -486.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928085 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.317 local terms energy: -142.456046 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -448.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068670 (E_RNA) where: Base-Base interactions energy: -327.006 where: short stacking energy: -120.014 Base-Backbone interact. energy: 0.755 local terms energy: -128.817651 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -423.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.922741 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -120.131 Base-Backbone interact. energy: 0.620 local terms energy: -125.432994 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 10.157 (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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -434.659902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.679639 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -128.056 Base-Backbone interact. energy: 4.990 local terms energy: -117.729425 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 5.020 (S_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: -591.695765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744963 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.041 local terms energy: -167.101642 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -591.240159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361443 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.156 local terms energy: -160.893023 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.782 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: 38 Temperature: 1.000000 Total energy: -593.357023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632776 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.006 local terms energy: -161.142287 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -584.157471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746608 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.575 local terms energy: -169.339839 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -507.177900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128243 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.088 local terms energy: -139.354995 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 22.950 (S_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: 38 Temperature: 1.150000 Total energy: -495.289413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.289413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.059892 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.335 local terms energy: -122.905963 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -35.544 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -489.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717762 (E_RNA) where: Base-Base interactions energy: -360.494 where: short stacking energy: -132.592 Base-Backbone interact. energy: 3.636 local terms energy: -137.860032 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -463.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427336 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.798 local terms energy: -126.663816 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.282516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.282516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303681 (E_RNA) where: Base-Base interactions energy: -314.649 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.514 local terms energy: -130.141234 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -422.417944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.675803 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.717 local terms energy: -121.819078 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -593.924135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175635 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -168.442375 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790567 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.294 local terms energy: -166.929360 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.303 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -589.207784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342030 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.006 local terms energy: -162.921994 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -579.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041537 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.001 local terms energy: -154.167532 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -497.119646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.119646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.931136 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -140.616 Base-Backbone interact. energy: 1.430 local terms energy: -143.146565 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 20.811 (S_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: 39 Temperature: 1.150000 Total energy: -502.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891226 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -139.165 Base-Backbone interact. energy: 1.207 local terms energy: -133.140365 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.537 (S_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: 39 Temperature: 1.200000 Total energy: -512.205217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827004 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -134.621 Base-Backbone interact. energy: 0.197 local terms energy: -143.549488 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -41.373 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -474.556183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974032 (E_RNA) where: Base-Base interactions energy: -352.522 where: short stacking energy: -134.671 Base-Backbone interact. energy: -1.088 local terms energy: -123.363729 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -36.626 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -439.570832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715111 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -118.032 Base-Backbone interact. energy: -2.357 local terms energy: -121.062064 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 4.144 (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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -411.809461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.809461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.512240 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.551 local terms energy: -107.400093 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -590.888695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988292 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -166.319129 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.429 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: 40 Temperature: 0.950000 Total energy: -594.504065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855514 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -166.095769 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -594.422879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552127 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.000 local terms energy: -164.058894 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -577.204019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368834 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.291 local terms energy: -157.148239 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -504.913393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528124 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.003 local terms energy: -161.700156 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 22.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -507.173892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.549443 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.348 local terms energy: -139.891299 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -491.664817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083853 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.042 local terms energy: -130.036012 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -35.436 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -486.320943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.320943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604599 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -126.438 Base-Backbone interact. energy: 1.032 local terms energy: -132.221324 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -444.015667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.015667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.302651 (E_RNA) where: Base-Base interactions energy: -336.277 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.313 local terms energy: -117.953944 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -391.484953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264282 (E_RNA) where: Base-Base interactions energy: -285.485 where: short stacking energy: -101.685 Base-Backbone interact. energy: 0.075 local terms energy: -111.854570 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.126442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397189 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.007 local terms energy: -168.336695 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.423 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -591.430383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542255 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.020 local terms energy: -165.594331 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.944 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -575.819209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100643 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.002 local terms energy: -159.616239 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -578.649182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096334 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -157.148183 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.790 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: 41 Temperature: 1.100000 Total energy: -513.192827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.192827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424937 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.004 local terms energy: -149.075779 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 22.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -482.423756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.684542 (E_RNA) where: Base-Base interactions energy: -354.743 where: short stacking energy: -131.284 Base-Backbone interact. energy: -1.081 local terms energy: -127.860411 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -40.690 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -484.258408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331031 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.455 local terms energy: -130.312582 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -510.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.268965 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -141.965 Base-Backbone interact. energy: 0.969 local terms energy: -133.483143 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.150 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -434.421107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.421107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.783285 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.325 local terms energy: -111.410711 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -440.880701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.880701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.999871 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.562 local terms energy: -119.143165 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.460411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.627562 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.008 local terms energy: -161.194611 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.004 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: 42 Temperature: 0.950000 Total energy: -583.298695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.298695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653696 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -162.155205 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -580.356050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528173 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.043 local terms energy: -152.725292 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.358 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: 42 Temperature: 1.050000 Total energy: -589.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436100 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.544275 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -53.210 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -507.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464410 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.005 local terms energy: -151.416846 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 24.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -485.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839847 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -123.593 Base-Backbone interact. energy: -1.127 local terms energy: -142.015615 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.668 (S_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: 42 Temperature: 1.200000 Total energy: -503.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249391 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.854 local terms energy: -135.957742 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -483.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228875 (E_RNA) where: Base-Base interactions energy: -358.724 where: short stacking energy: -132.618 Base-Backbone interact. energy: 0.481 local terms energy: -128.488029 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -447.534864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.534864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203021 (E_RNA) where: Base-Base interactions energy: -331.914 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.199 local terms energy: -120.548968 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -437.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424940 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -112.774 Base-Backbone interact. energy: -1.184 local terms energy: -125.297775 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 6.595 (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: 43 Temperature: 0.900000 Total energy: -591.881531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141393 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -167.276965 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.814 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -593.214075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655848 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -166.285810 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -578.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758045 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.360 local terms energy: -155.357495 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -49.054 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: 43 Temperature: 1.050000 Total energy: -583.148702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324826 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.549013 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.871 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: 43 Temperature: 1.100000 Total energy: -508.611308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.381443 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -148.086 Base-Backbone interact. energy: 0.115 local terms energy: -154.890879 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 27.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -514.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197160 (E_RNA) where: Base-Base interactions energy: -368.732 where: short stacking energy: -129.988 Base-Backbone interact. energy: 2.850 local terms energy: -149.314449 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.996 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -479.597461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.597461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997846 (E_RNA) where: Base-Base interactions energy: -352.312 where: short stacking energy: -134.281 Base-Backbone interact. energy: 1.140 local terms energy: -132.826116 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -479.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684938 (E_RNA) where: Base-Base interactions energy: -351.471 where: short stacking energy: -124.020 Base-Backbone interact. energy: 1.316 local terms energy: -130.530019 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -437.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.618119 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.008 local terms energy: -119.027681 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -442.773307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.773307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.314024 (E_RNA) where: Base-Base interactions energy: -324.977 where: short stacking energy: -108.814 Base-Backbone interact. energy: 0.654 local terms energy: -125.991601 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -590.917378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971892 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.004 local terms energy: -158.453441 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -585.466283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.040732 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.022 local terms energy: -168.574927 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -585.088863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339557 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.042 local terms energy: -158.565536 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.568 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: 44 Temperature: 1.050000 Total energy: -578.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976317 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.004 local terms energy: -160.865977 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.167 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -527.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384707 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.947 local terms energy: -134.314182 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -501.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.249373 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.004 local terms energy: -144.763673 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 26.871 (S_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: 44 Temperature: 1.200000 Total energy: -485.673235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.673235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989348 (E_RNA) where: Base-Base interactions energy: -348.995 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.834 local terms energy: -137.160228 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -37.115 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -476.372675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.372675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897875 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -126.784 Base-Backbone interact. energy: 1.120 local terms energy: -136.640429 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -456.879554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815566 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -122.992 Base-Backbone interact. energy: -1.384 local terms energy: -136.666061 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -459.267306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.267306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.603271 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -123.618 Base-Backbone interact. energy: -1.353 local terms energy: -128.284288 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -594.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530100 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.014 local terms energy: -160.366342 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -587.990350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.990350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326719 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.000 local terms energy: -160.898712 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -586.920546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226112 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.008 local terms energy: -161.387148 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -582.475404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755479 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.007 local terms energy: -159.032393 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -525.167906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546971 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.537 local terms energy: -127.946890 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.519 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -506.225268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660506 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -136.431 Base-Backbone interact. energy: 1.402 local terms energy: -140.624427 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -489.193168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933772 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.055 local terms energy: -134.824919 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 25.741 (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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -453.760638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.760638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.784650 (E_RNA) where: Base-Base interactions energy: -331.007 where: short stacking energy: -126.397 Base-Backbone interact. energy: 0.166 local terms energy: -127.944417 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -446.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.438731 (E_RNA) where: Base-Base interactions energy: -334.309 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.902 local terms energy: -116.227634 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -451.058804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.058804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.386097 (E_RNA) where: Base-Base interactions energy: -335.864 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.546 local terms energy: -118.976232 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 4.327 (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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -593.316406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471433 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.006 local terms energy: -164.757047 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -581.671231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808713 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.000 local terms energy: -159.000258 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -583.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032955 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.004 local terms energy: -162.374227 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.752 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -576.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858393 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.254090 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -495.434045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967822 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.136 local terms energy: -132.550013 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.229603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.229603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635148 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.936 local terms energy: -147.415157 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -473.022072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.022072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949057 (E_RNA) where: Base-Base interactions energy: -359.905 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.003 local terms energy: -139.041167 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 25.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -467.231148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.321927 (E_RNA) where: Base-Base interactions energy: -337.853 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.767 local terms energy: -134.701923 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -486.411297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.411297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515235 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.657 local terms energy: -134.619039 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -454.196243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.196243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.887721 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.840 local terms energy: -119.802535 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 4.691 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532549 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.016 local terms energy: -160.767623 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.812 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -593.088085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.464571 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.657889 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.721271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903181 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.002 local terms energy: -155.810013 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -582.810751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142219 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.472359 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -505.012394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.666867 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.456 local terms energy: -142.380649 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -39.119 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -512.904310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621935 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.587 local terms energy: -143.723373 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -40.483 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -477.840580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.840580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450274 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -149.251 Base-Backbone interact. energy: 0.057 local terms energy: -129.474977 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 25.610 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -477.745450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204745 (E_RNA) where: Base-Base interactions energy: -350.358 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.825 local terms energy: -131.022325 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -40.637 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -456.426645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458661 (E_RNA) where: Base-Base interactions energy: -346.060 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.730 local terms energy: -119.695358 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -457.917775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627061 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -129.800 Base-Backbone interact. energy: -1.026 local terms energy: -111.501632 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -593.304175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377217 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -166.376823 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -586.765420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922962 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.012 local terms energy: -160.930866 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -51.687 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -583.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202496 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.002 local terms energy: -157.922980 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -580.204824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634248 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.239032 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.091 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: 48 Temperature: 1.100000 Total energy: -520.337538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.337538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797687 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -137.993 Base-Backbone interact. energy: -1.762 local terms energy: -144.122716 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -518.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864713 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -136.864 Base-Backbone interact. energy: 1.548 local terms energy: -148.286694 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.645 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -486.228190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691241 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.613 local terms energy: -138.992746 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 27.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.576984 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.437 local terms energy: -132.966613 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -475.540468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100486 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -129.187 Base-Backbone interact. energy: -1.260 local terms energy: -121.184625 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -40.483 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -443.640985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.640985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.011208 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -122.062 Base-Backbone interact. energy: 0.029 local terms energy: -116.194082 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -592.555163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027064 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.005 local terms energy: -167.855939 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.989 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -587.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623724 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.009 local terms energy: -153.281815 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.646 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -577.236191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693101 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.002 local terms energy: -157.918907 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -579.415025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598186 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.000 local terms energy: -154.209870 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.725 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -527.550937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151040 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -142.043 Base-Backbone interact. energy: -1.089 local terms energy: -138.540147 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.940 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.837005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261180 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -143.545 Base-Backbone interact. energy: 2.815 local terms energy: -134.991359 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -41.672 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -491.481870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.814405 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.012 local terms energy: -138.103665 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 26.333 (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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -472.143624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.709830 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.497 local terms energy: -138.371901 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -477.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094352 (E_RNA) where: Base-Base interactions energy: -356.998 where: short stacking energy: -128.954 Base-Backbone interact. energy: -1.094 local terms energy: -122.002552 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -428.430072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.430072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921169 (E_RNA) where: Base-Base interactions energy: -319.913 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.590 local terms energy: -117.814354 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.950410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225652 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.002 local terms energy: -155.267479 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.913 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: 50 Temperature: 0.950000 Total energy: -584.761716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177903 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.194 local terms energy: -164.842897 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -583.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739696 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -162.743956 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.589 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.260518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616793 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.004 local terms energy: -154.407113 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -521.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307763 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -140.874 Base-Backbone interact. energy: -1.153 local terms energy: -143.313738 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.590 (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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -501.918244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729600 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -129.621 Base-Backbone interact. energy: -1.339 local terms energy: -131.479639 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.135 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -463.072394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.072394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171472 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.675 local terms energy: -128.311167 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -495.239139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577181 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.162 local terms energy: -146.115018 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 28.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -460.386871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694097 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -124.092 Base-Backbone interact. energy: -0.350 local terms energy: -142.042724 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -468.906330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.608898 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -131.484 Base-Backbone interact. energy: 0.262 local terms energy: -113.027807 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -41.381 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -591.948066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033939 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.012 local terms energy: -164.548549 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -589.904149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121830 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.003 local terms energy: -160.076479 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.242 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -581.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408378 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.138483 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -569.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242774 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.005 local terms energy: -157.878602 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -527.833957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.439810 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -141.624 Base-Backbone interact. energy: 2.669 local terms energy: -138.552926 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.217 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -506.540492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568321 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.848 local terms energy: -133.856199 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -463.379576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.379576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590111 (E_RNA) where: Base-Base interactions energy: -344.180 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.329 local terms energy: -127.080589 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -494.041412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.041412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771027 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.004 local terms energy: -135.247005 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 21.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -439.376986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.376986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.762324 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.510 local terms energy: -127.653437 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -488.216259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545681 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.595 local terms energy: -130.272096 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -597.562743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967526 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.001 local terms energy: -164.224860 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.883 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -590.699738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812945 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.012 local terms energy: -155.650263 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -599.874058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057213 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -168.842724 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -570.725598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879460 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.041 local terms energy: -161.516600 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -518.670762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379739 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -141.345 Base-Backbone interact. energy: 0.077 local terms energy: -137.459091 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.709 (S_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: 52 Temperature: 1.150000 Total energy: -513.965128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597727 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.283 local terms energy: -138.681700 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -492.081128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243678 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.006 local terms energy: -135.465696 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 23.163 (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: 52 Temperature: 1.250000 Total energy: -450.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.119652 (E_RNA) where: Base-Base interactions energy: -332.639 where: short stacking energy: -117.114 Base-Backbone interact. energy: 1.661 local terms energy: -122.141990 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -474.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190106 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.627 local terms energy: -118.870988 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -438.884652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.884652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.037205 (E_RNA) where: Base-Base interactions energy: -325.898 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.839 local terms energy: -120.299538 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -598.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079638 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.002 local terms energy: -161.600722 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.443 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -583.012334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307294 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.006 local terms energy: -152.323127 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -586.718098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970272 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.732676 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.910 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -571.403850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638092 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.006 local terms energy: -159.105887 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.597850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394773 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -140.119 Base-Backbone interact. energy: 0.895 local terms energy: -138.413036 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -42.163 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -522.911079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.911079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.200410 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -140.099 Base-Backbone interact. energy: 0.779 local terms energy: -137.399015 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -491.048142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.048142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186521 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.009 local terms energy: -142.008123 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 21.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -491.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569638 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.813 local terms energy: -130.263505 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -424.374266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.374266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502374 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.253 local terms energy: -125.576199 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -417.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158466 (E_RNA) where: Base-Base interactions energy: -316.256 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.654 local terms energy: -112.665644 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -594.780000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891885 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.000 local terms energy: -169.185454 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.612 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -586.402865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618802 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.000 local terms energy: -163.862688 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.327 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -588.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263907 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.007 local terms energy: -152.523179 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.582 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -569.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783104 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.044 local terms energy: -151.625229 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.982 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -528.061764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.061764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.842512 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.830 local terms energy: -148.670955 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -513.544003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426932 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -141.743 Base-Backbone interact. energy: -1.226 local terms energy: -132.368211 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.495 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -512.920883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.920883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310010 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.548 local terms energy: -138.466850 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 3.389 (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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -490.626099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552153 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.283 local terms energy: -152.382293 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 21.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -435.161071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.161071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.471556 (E_RNA) where: Base-Base interactions energy: -305.066 where: short stacking energy: -124.317 Base-Backbone interact. energy: -1.756 local terms energy: -137.649365 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -438.400939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.400939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.304344 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -112.403 Base-Backbone interact. energy: 0.430 local terms energy: -127.348501 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -593.224474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245658 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.370937 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.373 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -586.844342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077933 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.003 local terms energy: -166.900446 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -577.962777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314880 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.647102 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -577.129015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267642 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.006 local terms energy: -157.103923 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.924 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -523.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.793481 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.193 local terms energy: -140.743810 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -40.117 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.274365 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -153.912 Base-Backbone interact. energy: -1.182 local terms energy: -126.418946 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -515.229039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.229039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746510 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.346 local terms energy: -148.424569 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -446.605712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575031 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -125.776 Base-Backbone interact. energy: 0.327 local terms energy: -125.198302 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -449.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574673 (E_RNA) where: Base-Base interactions energy: -342.469 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.011 local terms energy: -130.094465 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 22.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -411.774601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.774601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417596 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -118.814 Base-Backbone interact. energy: 2.176 local terms energy: -108.980687 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -33.090 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -593.751182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840693 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.008 local terms energy: -166.331254 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -585.390902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550870 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.755512 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.750 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -572.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994264 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.061193 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -580.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358852 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -158.480132 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.588 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -517.827839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.827839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536976 (E_RNA) where: Base-Base interactions energy: -380.511 where: short stacking energy: -137.169 Base-Backbone interact. energy: 1.003 local terms energy: -139.028855 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -531.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962756 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -146.571 Base-Backbone interact. energy: -1.051 local terms energy: -142.653577 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -525.383291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.383291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074406 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.277 local terms energy: -136.933375 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.946 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -465.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.341464 (E_RNA) where: Base-Base interactions energy: -347.402 where: short stacking energy: -130.297 Base-Backbone interact. energy: -1.082 local terms energy: -135.856996 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 19.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -403.996261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544974 (E_RNA) where: Base-Base interactions energy: -296.047 where: short stacking energy: -111.510 Base-Backbone interact. energy: 0.193 local terms energy: -117.690688 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -419.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070866 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.191 local terms energy: -105.839267 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -7.961 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 33.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -601.181223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279606 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.008 local terms energy: -171.468473 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.682 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: 57 Temperature: 0.950000 Total energy: -586.506747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548417 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.051 local terms energy: -159.051683 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.478 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.580968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793632 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.384965 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.918 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -574.277681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389844 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.609 local terms energy: -149.875673 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.247 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -525.291933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.488995 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -144.344 Base-Backbone interact. energy: 2.483 local terms energy: -138.297691 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -537.219269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.510119 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -150.109 Base-Backbone interact. energy: -2.185 local terms energy: -132.717591 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -506.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732993 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.542 local terms energy: -138.551694 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -459.577520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.577520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694955 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.735 local terms energy: -111.826152 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -432.859800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.859800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756354 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.526 local terms energy: -127.367189 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -428.086697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.086697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621056 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.198 local terms energy: -118.668338 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 24.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.135986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578608 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.069384 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.716852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003297 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.000 local terms energy: -165.134932 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.587 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: 58 Temperature: 1.000000 Total energy: -590.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505863 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.005 local terms energy: -161.249280 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.782 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -583.143418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351811 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.239 local terms energy: -156.768765 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.536 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: 58 Temperature: 1.100000 Total energy: -552.308412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.308412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391400 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -151.951 Base-Backbone interact. energy: 2.484 local terms energy: -144.224677 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -44.247 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: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -511.510419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.510419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257702 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -140.556 Base-Backbone interact. energy: 1.378 local terms energy: -136.246678 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -474.421638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047673 (E_RNA) where: Base-Base interactions energy: -352.334 where: short stacking energy: -134.248 Base-Backbone interact. energy: -1.063 local terms energy: -132.650725 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 11.626 (S_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: 58 Temperature: 1.250000 Total energy: -493.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.055763 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -128.669 Base-Backbone interact. energy: -1.132 local terms energy: -123.576009 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -398.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008366 (E_RNA) where: Base-Base interactions energy: -288.163 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.896 local terms energy: -120.949386 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -418.091544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.091544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.216095 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -121.891 Base-Backbone interact. energy: 2.166 local terms energy: -120.888020 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 23.125 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -588.804983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105653 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.041 local terms energy: -165.272370 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -596.171991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362283 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -175.506903 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -52.767 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -593.291288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387101 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.013 local terms energy: -168.597741 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.882 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -552.599247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154733 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.482 local terms energy: -154.251633 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -45.559 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -568.346166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798719 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.000 local terms energy: -163.229204 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -517.457027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155253 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -138.575 Base-Backbone interact. energy: 1.819 local terms energy: -141.969550 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -493.390999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107042 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -138.239 Base-Backbone interact. energy: 1.868 local terms energy: -135.018798 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -499.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.610788 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -134.816 Base-Backbone interact. energy: 2.574 local terms energy: -132.911578 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -409.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.405636 (E_RNA) where: Base-Base interactions energy: -306.687 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.096 local terms energy: -107.622398 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -426.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208946 (E_RNA) where: Base-Base interactions energy: -325.511 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.152 local terms energy: -129.546382 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 28.902 (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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.948976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240275 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.006 local terms energy: -163.849619 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.510 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -588.582154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964645 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.000 local terms energy: -160.009081 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.499 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: 60 Temperature: 1.000000 Total energy: -564.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785846 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -158.875 Base-Backbone interact. energy: 0.696 local terms energy: -146.997571 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -579.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367989 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.000 local terms energy: -158.897938 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.369 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -572.277534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113577 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.001 local terms energy: -156.714599 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.692569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467338 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -133.795 Base-Backbone interact. energy: -1.440 local terms energy: -141.957677 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -496.984753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.984753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.750184 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -137.154 Base-Backbone interact. energy: 2.610 local terms energy: -133.877145 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -483.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787741 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -138.454 Base-Backbone interact. energy: -1.272 local terms energy: -130.037115 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -423.552068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.552068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.113606 (E_RNA) where: Base-Base interactions energy: -322.293 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.094 local terms energy: -132.727251 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 31.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -398.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.447345 (E_RNA) where: Base-Base interactions energy: -299.227 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.159 local terms energy: -109.872457 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -596.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989286 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -159.534294 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.838 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -585.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758426 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.000 local terms energy: -162.719111 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -560.274398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.457899 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.239 local terms energy: -149.121453 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -576.727866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948174 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -159.515 Base-Backbone interact. energy: 0.447 local terms energy: -158.682761 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -574.016362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475068 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.701 local terms energy: -157.516668 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.718 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -525.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856126 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -145.102 Base-Backbone interact. energy: 9.365 local terms energy: -153.767232 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.871 (S_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: 61 Temperature: 1.200000 Total energy: -492.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122913 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -127.262 Base-Backbone interact. energy: 4.098 local terms energy: -138.916423 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -479.932146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.932146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056442 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.559 local terms energy: -131.104810 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -424.035752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.035752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622105 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.102 local terms energy: -115.719266 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 23.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -394.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.191648 (E_RNA) where: Base-Base interactions energy: -295.490 where: short stacking energy: -121.247 Base-Backbone interact. energy: 0.292 local terms energy: -109.993908 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -586.456366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791299 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.560245 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -52.008 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -594.012114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048032 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -162.317915 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -585.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903553 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.014 local terms energy: -158.064548 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.704 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -546.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571489 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.655 local terms energy: -142.304068 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -566.846655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191810 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.000 local terms energy: -156.910651 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -521.501669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.501669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176996 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -138.453 Base-Backbone interact. energy: 2.322 local terms energy: -143.080169 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -484.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700058 (E_RNA) where: Base-Base interactions energy: -360.167 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.313 local terms energy: -127.220695 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 3.143 (S_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: 62 Temperature: 1.250000 Total energy: -500.700035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423878 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -141.179 Base-Backbone interact. energy: 0.449 local terms energy: -114.719752 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.489 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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -408.594058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.594058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.365359 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.325 local terms energy: -105.332156 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -395.396731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.328928 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -124.103 Base-Backbone interact. energy: 0.016 local terms energy: -112.529517 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 27.932 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -593.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534485 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -155.017547 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -51.331 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -588.807989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927753 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.816335 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -587.441598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731326 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.042 local terms energy: -166.340935 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -579.406589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642419 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.825230 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -542.463781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532074 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -152.067 Base-Backbone interact. energy: 0.398 local terms energy: -149.073967 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -528.991937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736557 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -142.681 Base-Backbone interact. energy: -1.008 local terms energy: -144.948661 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.745 (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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -491.899750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181238 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.004 local terms energy: -130.304811 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -501.861643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.861643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904790 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -133.807 Base-Backbone interact. energy: 2.594 local terms energy: -126.768045 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -42.286 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: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -476.404916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.404916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288978 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.497 local terms energy: -130.579534 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -460.781986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.781986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065684 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.157 local terms energy: -140.440856 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 25.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -593.719133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936386 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.003 local terms energy: -157.549330 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -589.736790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971231 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.211 local terms energy: -164.773292 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -577.590622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826424 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.001 local terms energy: -157.536500 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.049 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -580.217410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356194 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -162.228076 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -550.414456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507936 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.083 local terms energy: -141.358434 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -516.204173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304351 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -136.603 Base-Backbone interact. energy: 0.069 local terms energy: -137.770843 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -484.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198754 (E_RNA) where: Base-Base interactions energy: -352.579 where: short stacking energy: -131.165 Base-Backbone interact. energy: -0.648 local terms energy: -132.971912 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.685409 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -133.055 Base-Backbone interact. energy: 3.577 local terms energy: -130.389665 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -520.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.774787 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.473 local terms energy: -128.061280 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -41.428 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -460.649255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138020 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.004 local terms energy: -139.978200 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 28.489 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -588.376799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916829 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.005 local terms energy: -162.939017 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487842 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.042 local terms energy: -170.500000 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -576.362223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939423 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.003 local terms energy: -154.066385 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.310 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -578.348130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478755 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.011 local terms energy: -161.579441 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -554.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084333 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.033 local terms energy: -143.719835 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -507.874802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386939 (E_RNA) where: Base-Base interactions energy: -372.080 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.450 local terms energy: -135.857603 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.117 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: 65 Temperature: 1.200000 Total energy: -500.095019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.095019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222420 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.222 local terms energy: -131.563675 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -519.749764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077232 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -134.638 Base-Backbone interact. energy: -1.022 local terms energy: -136.730675 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.574 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: 65 Temperature: 1.300000 Total energy: -487.974248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453779 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -140.447 Base-Backbone interact. energy: 2.995 local terms energy: -113.205766 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.583 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: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -473.392295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073684 (E_RNA) where: Base-Base interactions energy: -359.262 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.632 local terms energy: -143.179128 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 29.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -589.035415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248839 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.003 local terms energy: -157.602243 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.591 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: 66 Temperature: 0.950000 Total energy: -579.127184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.127184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570301 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.010 local terms energy: -158.260076 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.495 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -582.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801633 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.000 local terms energy: -157.570571 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -578.365361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810694 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.002 local terms energy: -165.612871 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.764 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -552.248758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349118 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.619 local terms energy: -141.561401 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -491.687407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739981 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.331 local terms energy: -143.392596 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -486.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.100126 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.692 local terms energy: -136.584024 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -534.266781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.266781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816741 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.410 local terms energy: -141.186488 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.913 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -486.957630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445642 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.004 local terms energy: -152.785745 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 29.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -469.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590045 (E_RNA) where: Base-Base interactions energy: -354.965 where: short stacking energy: -125.376 Base-Backbone interact. energy: 0.525 local terms energy: -116.585874 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -594.924016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163105 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.006 local terms energy: -171.172441 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -51.999 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -589.636472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083276 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.017822 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -584.250239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405821 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.301 local terms energy: -166.397108 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -567.123445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542212 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.530651 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -564.313825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086616 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.083528 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.409 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -498.458609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.763306 (E_RNA) where: Base-Base interactions energy: -344.431 where: short stacking energy: -136.382 Base-Backbone interact. energy: -2.714 local terms energy: -155.618525 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -499.752360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937518 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.656 local terms energy: -125.510884 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.600 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -526.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768851 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.343 local terms energy: -127.823568 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -43.706 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: 67 Temperature: 1.300000 Total energy: -488.069973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.069973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128242 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.003 local terms energy: -133.052786 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 24.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -462.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.790989 (E_RNA) where: Base-Base interactions energy: -356.253 where: short stacking energy: -128.452 Base-Backbone interact. energy: 0.168 local terms energy: -112.705636 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.246627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379188 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.001 local terms energy: -165.694463 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.345143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563127 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.398679 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -47.545 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -576.070340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336297 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.004 local terms energy: -154.463478 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -581.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668230 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.002 local terms energy: -153.346202 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -570.204022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653531 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.001 local terms energy: -156.599400 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -485.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085999 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -134.830 Base-Backbone interact. energy: -1.233 local terms energy: -134.320128 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -525.821334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976202 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.348 local terms energy: -133.867592 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -44.101 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -491.445687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.445687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096473 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -131.974 Base-Backbone interact. energy: 0.130 local terms energy: -129.687219 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -474.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.543386 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.122 local terms energy: -132.199441 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 4.768 (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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -467.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157281 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.184 local terms energy: -136.715874 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 24.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -603.281818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515956 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -175.292344 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -589.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510936 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -164.150346 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -579.748478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038090 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.002 local terms energy: -150.311731 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -567.635693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932479 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -146.066382 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -571.837014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987579 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.011 local terms energy: -154.929295 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -540.164213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528413 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.402 local terms energy: -145.619169 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -487.957618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204387 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.667 local terms energy: -136.009520 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 11.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -493.075062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.075062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906626 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -137.006 Base-Backbone interact. energy: 1.589 local terms energy: -129.908291 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -501.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508716 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.563 local terms energy: -134.475163 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.472 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -476.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.236834 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.035 local terms energy: -131.821483 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 24.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -595.093205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195089 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.003 local terms energy: -164.224695 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -587.335604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478133 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.001 local terms energy: -166.027132 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -50.245 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: 70 Temperature: 1.000000 Total energy: -575.421055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523602 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.213027 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -573.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108870 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -153.715844 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -567.760825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240860 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.324599 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.124 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -537.235069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871043 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.852 local terms energy: -141.102192 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -477.243474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427901 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.885 local terms energy: -127.080079 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -485.622089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.521234 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -131.768 Base-Backbone interact. energy: 0.378 local terms energy: -135.812049 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -485.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822300 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.008 local terms energy: -139.633760 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 19.445 (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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -465.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668662 (E_RNA) where: Base-Base interactions energy: -340.983 where: short stacking energy: -125.575 Base-Backbone interact. energy: 1.509 local terms energy: -128.195237 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.763 (S_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: -587.726617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830979 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.041 local terms energy: -155.313824 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.075 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: 71 Temperature: 0.950000 Total energy: -591.903046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096209 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.009 local terms energy: -163.820736 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.594 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: 71 Temperature: 1.000000 Total energy: -583.871122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023738 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.163 local terms energy: -159.343132 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -573.578762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889733 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.006 local terms energy: -152.071311 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -577.723803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950781 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.435902 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.639 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -470.384592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.344802 (E_RNA) where: Base-Base interactions energy: -360.356 where: short stacking energy: -142.427 Base-Backbone interact. energy: 1.699 local terms energy: -120.687145 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -537.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256211 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.237 local terms energy: -150.600423 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -46.165 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -479.519480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489702 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -125.428 Base-Backbone interact. energy: 0.417 local terms energy: -139.273771 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -457.531375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.531375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819065 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -140.918 Base-Backbone interact. energy: 3.316 local terms energy: -130.488601 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 24.288 (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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -462.132481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.907356 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.394 local terms energy: -125.295024 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -596.749561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112716 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.239 local terms energy: -160.483341 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.066792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163802 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.000 local terms energy: -156.779445 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.673 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.176787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296399 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -160.151 Base-Backbone interact. energy: 0.095 local terms energy: -161.024003 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.281223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312070 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.000 local terms energy: -163.307818 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.911 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -572.618017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751599 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.008 local terms energy: -151.042951 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.096 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -465.849255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.068911 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -131.477 Base-Backbone interact. energy: -1.120 local terms energy: -120.393378 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 8.220 (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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -504.768217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.768217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919801 (E_RNA) where: Base-Base interactions energy: -363.033 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.378 local terms energy: -143.264510 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -534.069606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593526 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.519 local terms energy: -145.188532 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -470.883750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.883750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805990 (E_RNA) where: Base-Base interactions energy: -333.705 where: short stacking energy: -124.868 Base-Backbone interact. energy: 0.390 local terms energy: -141.490916 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 3.922 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -464.848587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.769511 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.156 local terms energy: -137.655545 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 24.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.171686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228748 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -170.648373 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -587.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241722 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.000 local terms energy: -163.823950 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -580.321278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.321278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437932 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.280 local terms energy: -157.097388 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -585.352304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436305 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.372458 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -568.782734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835339 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.241 local terms energy: -155.252264 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.118 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -514.860456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101801 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.671 local terms energy: -140.778058 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.782 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -443.411868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.411868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.394119 (E_RNA) where: Base-Base interactions energy: -329.589 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.623 local terms energy: -120.181932 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 6.982 (S_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: 73 Temperature: 1.250000 Total energy: -528.995336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.995336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.370605 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.687 local terms energy: -146.716989 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -42.613 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -480.375353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.375353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389363 (E_RNA) where: Base-Base interactions energy: -352.200 where: short stacking energy: -131.053 Base-Backbone interact. energy: 4.988 local terms energy: -137.176690 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -455.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553710 (E_RNA) where: Base-Base interactions energy: -347.434 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.499 local terms energy: -129.621162 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 22.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -591.658949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425789 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.002 local terms energy: -164.994325 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.087 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.826673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953457 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.232056 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.849 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -585.378534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487258 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.013 local terms energy: -161.743463 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.432614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736195 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.513082 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -556.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823729 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.000 local terms energy: -152.800415 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.430 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -521.885467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.885467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222460 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.174 local terms energy: -135.077845 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -41.939 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -525.963823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264742 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -142.496 Base-Backbone interact. energy: 2.796 local terms energy: -134.552365 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -441.023462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.023462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.463213 (E_RNA) where: Base-Base interactions energy: -333.984 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.645 local terms energy: -116.833454 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -454.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.632977 (E_RNA) where: Base-Base interactions energy: -335.481 where: short stacking energy: -123.385 Base-Backbone interact. energy: 6.557 local terms energy: -128.709620 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -439.987917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.987917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696562 (E_RNA) where: Base-Base interactions energy: -334.068 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.392 local terms energy: -135.236295 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 29.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462843 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.022 local terms energy: -162.948089 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -588.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406927 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.642215 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -587.773315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972831 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.002 local terms energy: -170.508527 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -573.104053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194630 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.042 local terms energy: -153.092470 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -583.443659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468232 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.001 local terms energy: -155.906629 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -522.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199706 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -146.793 Base-Backbone interact. energy: 0.601 local terms energy: -138.034830 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -527.976068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.523003 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.848 local terms energy: -136.989289 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -42.989 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -467.031402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.031402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.215854 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.165 local terms energy: -125.559487 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -34.327 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -421.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.975421 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.789 local terms energy: -123.429161 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 13.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -460.301057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.301057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499971 (E_RNA) where: Base-Base interactions energy: -351.854 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.017 local terms energy: -130.629351 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 22.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -597.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481050 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.041 local terms energy: -171.009861 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -585.814254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877815 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.000 local terms energy: -161.294440 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.681496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124805 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.002 local terms energy: -162.934090 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.417850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805410 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.007 local terms energy: -148.933153 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.124976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473966 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -153.734159 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.389 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.527642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763444 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -136.534 Base-Backbone interact. energy: 0.642 local terms energy: -139.711179 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -41.476 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -519.910772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017526 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.413 local terms energy: -136.105386 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -43.675 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -465.855148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.348956 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.029 local terms energy: -125.389301 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.004237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.244194 (E_RNA) where: Base-Base interactions energy: -360.022 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.013 local terms energy: -140.209214 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 21.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -420.966350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.966350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109057 (E_RNA) where: Base-Base interactions energy: -300.376 where: short stacking energy: -104.154 Base-Backbone interact. energy: -1.462 local terms energy: -125.271687 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -31.701 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -595.457539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653615 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.019 local terms energy: -166.893021 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -52.010 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: 77 Temperature: 0.950000 Total energy: -581.424819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680081 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.001 local terms energy: -161.243346 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -589.013953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440111 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.001 local terms energy: -160.960966 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -578.358387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477579 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.001 local terms energy: -153.938854 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.538 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -568.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794807 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.002 local terms energy: -154.842836 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.714 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -544.205010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.570055 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.002 local terms energy: -147.252173 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -502.758207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293630 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -137.336 Base-Backbone interact. energy: 2.575 local terms energy: -141.489982 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -470.275290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860333 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.188 local terms energy: -121.436924 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -483.373231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.373231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.055769 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.003 local terms energy: -134.042650 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 27.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -405.394949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.394949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.188486 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.823 local terms energy: -110.884987 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -600.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603861 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.000 local terms energy: -162.568324 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -576.602321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679340 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.005 local terms energy: -148.616196 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.654310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198503 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.002 local terms energy: -157.350403 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.011 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -584.822685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938880 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.001 local terms energy: -156.856302 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -49.618 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -553.519130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964709 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.122 local terms energy: -147.086207 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -548.308908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749174 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.004 local terms energy: -142.147267 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -506.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.054541 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -138.793 Base-Backbone interact. energy: 0.065 local terms energy: -123.672555 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -41.882 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -495.169760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.169760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692109 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.775 local terms energy: -148.218562 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 2.522 (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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.751964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871667 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.001 local terms energy: -140.144832 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 26.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -414.595744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.595744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.934265 (E_RNA) where: Base-Base interactions energy: -305.461 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.051 local terms energy: -119.236461 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -585.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743146 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.123 local terms energy: -153.060372 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -587.824972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876171 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.000 local terms energy: -156.540059 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.028 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.867542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020246 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.001 local terms energy: -150.676604 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.697 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -579.841834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006415 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.002 local terms energy: -160.792177 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -567.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537897 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.731677 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -559.357918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487398 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.165 local terms energy: -142.551826 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -494.945176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.945176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956149 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -133.824 Base-Backbone interact. energy: -1.223 local terms energy: -129.202709 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 3.011 (S_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: 79 Temperature: 1.250000 Total energy: -478.108107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.108107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200070 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.054 local terms energy: -122.787730 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 26.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -488.237207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.237207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738618 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.873 local terms energy: -121.017954 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.120 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -465.569559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.569559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102158 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.395 local terms energy: -123.742750 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -588.004175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235219 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -154.310528 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.781 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -591.698262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028803 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.005 local terms energy: -162.630905 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -51.849 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: 80 Temperature: 1.000000 Total energy: -589.796120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076414 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.000 local terms energy: -158.829150 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -51.877 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -577.423310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588764 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.007 local terms energy: -164.497720 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -564.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118793 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.002 local terms energy: -155.997403 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -560.068841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496875 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.044 local terms energy: -153.170437 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.218991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.218991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.560504 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -129.114 Base-Backbone interact. energy: 5.674 local terms energy: -147.032050 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.342 (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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -489.560358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.560358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379579 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.001 local terms energy: -140.806892 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 21.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -485.335961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567017 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.285 local terms energy: -123.106259 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -454.969207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.969207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.798672 (E_RNA) where: Base-Base interactions energy: -347.574 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.169 local terms energy: -119.055659 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -592.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154877 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.274011 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -48.501 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.178641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496039 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.282117 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -583.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681632 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.002 local terms energy: -166.943978 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -576.759620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900901 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.076 local terms energy: -159.230290 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -571.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970263 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.122 local terms energy: -147.908043 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.633 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: 81 Temperature: 1.150000 Total energy: -563.173138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369798 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -149.428102 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -49.537 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -517.374667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.374667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717493 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -142.531 Base-Backbone interact. energy: -1.122 local terms energy: -138.067993 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -41.849 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: 81 Temperature: 1.250000 Total energy: -490.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398823 (E_RNA) where: Base-Base interactions energy: -361.294 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.001 local terms energy: -152.103686 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 22.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -455.913815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.913815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719728 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.380 local terms energy: -114.550171 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -478.416837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654988 (E_RNA) where: Base-Base interactions energy: -363.630 where: short stacking energy: -129.608 Base-Backbone interact. energy: 0.109 local terms energy: -124.134119 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.220143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307130 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -168.482792 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -586.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869132 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.940014 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.895 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: 82 Temperature: 1.000000 Total energy: -589.347944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864773 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.488 local terms energy: -163.051612 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -567.513377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143639 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.009 local terms energy: -158.996906 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.741 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -564.271716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379006 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.041 local terms energy: -151.013615 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.527 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -550.905633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167500 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.001 local terms energy: -146.217180 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.638 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -508.503250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.271554 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -139.024 Base-Backbone interact. energy: 0.673 local terms energy: -138.257516 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 2.768 (S_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: 82 Temperature: 1.250000 Total energy: -480.108471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666471 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.018 local terms energy: -144.293407 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 21.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -471.943397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.943397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.251630 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.172 local terms energy: -125.405326 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -450.720912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.720912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046539 (E_RNA) where: Base-Base interactions energy: -339.785 where: short stacking energy: -122.358 Base-Backbone interact. energy: 1.144 local terms energy: -116.405111 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 4.326 (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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -594.569070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804161 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -167.179402 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -579.888910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531036 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.294393 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.115 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -584.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102471 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.173 local terms energy: -156.355506 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -579.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845107 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -153.990924 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.599 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: 83 Temperature: 1.100000 Total energy: -567.135290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577476 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.113445 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -561.845836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152073 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.000 local terms energy: -144.493959 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -505.586694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615374 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -138.483 Base-Backbone interact. energy: 3.020 local terms energy: -139.346106 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -493.536925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926619 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.236 local terms energy: -126.250727 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -481.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.253081 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.001 local terms energy: -141.608220 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 20.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -436.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.434901 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -123.649 Base-Backbone interact. energy: -1.096 local terms energy: -113.308586 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -595.314053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465091 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.055 local terms energy: -165.843794 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.588 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -584.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684366 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.481090 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.008 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -572.352526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585086 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.002 local terms energy: -149.356706 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.226 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.701140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812752 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -160.721359 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.856 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.422363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690045 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.002 local terms energy: -144.929185 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.364 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -553.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413815 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -157.596 Base-Backbone interact. energy: 0.364 local terms energy: -141.418967 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -515.711296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.711296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.465724 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.112 local terms energy: -137.855354 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -498.988468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.988468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515217 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.112 local terms energy: -142.559591 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 7.527 (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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -491.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886876 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.002 local terms energy: -154.577418 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 23.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -449.464180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132100 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.176 local terms energy: -112.450440 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -582.844471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142545 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.004 local terms energy: -157.121113 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -575.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989963 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.577 local terms energy: -156.379825 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.142 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: 85 Temperature: 1.000000 Total energy: -585.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352347 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -160.454442 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -578.653092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037527 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.469125 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -568.977383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125487 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.001 local terms energy: -160.417860 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.237597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686314 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.038 local terms energy: -139.370882 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -496.041362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435759 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -130.702 Base-Backbone interact. energy: 0.776 local terms energy: -141.792654 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.798 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -504.065964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659012 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -142.235 Base-Backbone interact. energy: 0.304 local terms energy: -144.123533 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -501.606759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.852736 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.000 local terms energy: -148.036574 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 20.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -475.076297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061726 (E_RNA) where: Base-Base interactions energy: -350.411 where: short stacking energy: -135.951 Base-Backbone interact. energy: -1.052 local terms energy: -129.598833 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -585.972682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106307 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.010 local terms energy: -161.599823 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.499 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -577.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143910 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.157 local terms energy: -161.277933 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -591.019475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266132 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.000 local terms energy: -169.388968 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.826 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: 86 Temperature: 1.050000 Total energy: -580.717281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768461 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.126838 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -566.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194493 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.415 local terms energy: -155.372472 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -46.252 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -523.259028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192550 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.006 local terms energy: -151.339870 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -43.157 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -492.805392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136994 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.635 local terms energy: -125.752471 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.796666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.796666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211209 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.153 local terms energy: -137.370492 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -467.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.587420 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.128 local terms energy: -125.553236 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -467.176980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.797567 (E_RNA) where: Base-Base interactions energy: -348.698 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.006 local terms energy: -140.093860 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 21.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -591.295063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591870 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.005 local terms energy: -160.346300 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.765 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -581.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792042 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.003 local terms energy: -154.418960 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -578.427676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506748 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -165.771129 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -570.771275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969807 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.003 local terms energy: -160.820580 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -48.611 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -566.035132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.287878 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.000 local terms energy: -153.254838 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -51.285 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -551.004600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725186 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.389 local terms energy: -144.701530 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.747 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -485.029307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.029307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851384 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.047 local terms energy: -132.425088 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -498.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988381 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -137.161 Base-Backbone interact. energy: 1.646 local terms energy: -136.013010 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -490.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.745074 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.381 local terms energy: -130.515832 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -464.086890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.086890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626728 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.283 local terms energy: -133.164646 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 24.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -595.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901599 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -162.333559 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.703432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763118 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.013 local terms energy: -166.251900 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -578.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116748 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.005 local terms energy: -160.246493 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.072 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -580.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387422 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.002 local terms energy: -148.368341 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.138147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300773 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.003 local terms energy: -149.258288 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -556.782994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976117 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.000 local terms energy: -149.822459 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -496.650504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898463 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.165 local terms energy: -141.929971 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -500.804493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.804493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.688916 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -129.239 Base-Backbone interact. energy: 0.074 local terms energy: -134.141306 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -488.927133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.378931 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.788 local terms energy: -135.736834 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 24.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -474.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441814 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -136.117 Base-Backbone interact. energy: 0.875 local terms energy: -129.816614 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 8.137 (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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.807426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885542 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -176.685876 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -587.874742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109314 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.000 local terms energy: -165.056041 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.788 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: 89 Temperature: 1.000000 Total energy: -579.826591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914236 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.000 local terms energy: -161.030782 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -49.930 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -573.451886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975262 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.003 local terms energy: -166.235201 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.365116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872077 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.124 local terms energy: -153.738006 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -559.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685589 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.487 local terms energy: -148.890660 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -499.288584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.017833 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.129 local terms energy: -123.840508 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -494.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676243 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.049 local terms energy: -140.471993 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 24.435 (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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -461.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.003990 (E_RNA) where: Base-Base interactions energy: -348.731 where: short stacking energy: -126.902 Base-Backbone interact. energy: 0.785 local terms energy: -118.058495 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -466.857050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.688047 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -137.782 Base-Backbone interact. energy: -1.102 local terms energy: -121.447676 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -591.786003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925562 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.001 local terms energy: -166.368901 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -593.924419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089810 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.000 local terms energy: -169.021002 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.672 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: 90 Temperature: 1.000000 Total energy: -580.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609350 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -157.948874 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -566.615327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811519 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.002 local terms energy: -146.002972 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -569.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285603 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.608 local terms energy: -164.102853 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.106 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -559.806502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090582 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.012 local terms energy: -144.596526 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.504 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -503.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.993397 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -141.951 Base-Backbone interact. energy: 0.204 local terms energy: -121.433982 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -492.728701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.728701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085501 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.044 local terms energy: -122.642868 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 22.357 (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: 90 Temperature: 1.300000 Total energy: -462.019221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.019221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886972 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -131.684 Base-Backbone interact. energy: -1.497 local terms energy: -117.625178 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -485.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363325 (E_RNA) where: Base-Base interactions energy: -346.809 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.129 local terms energy: -148.426052 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 9.629 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.699790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069867 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.417309 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.489 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -588.468723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528088 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.413 local terms energy: -160.419821 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -588.527155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869003 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -160.510489 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -47.764 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -569.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.760046 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.001 local terms energy: -149.189313 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.215 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -563.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629100 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.004 local terms energy: -154.146537 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.899 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -569.945403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098617 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.002 local terms energy: -158.786075 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -485.244723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.244723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303834 (E_RNA) where: Base-Base interactions energy: -349.424 where: short stacking energy: -127.055 Base-Backbone interact. energy: 0.643 local terms energy: -137.523497 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -468.789547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.858753 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -143.142 Base-Backbone interact. energy: 0.063 local terms energy: -123.955708 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 21.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -457.762405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.995422 (E_RNA) where: Base-Base interactions energy: -337.708 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.117 local terms energy: -121.170077 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -35.278 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -490.990991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108774 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.006 local terms energy: -129.262259 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -597.079302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309045 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.000 local terms energy: -165.593993 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.052829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259853 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.042 local terms energy: -162.576408 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.050 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: 92 Temperature: 1.000000 Total energy: -585.961533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047130 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.001 local terms energy: -165.997659 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.569 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -570.441703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794785 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.598 local terms energy: -159.521766 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -566.307533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925845 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.075 local terms energy: -145.931638 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.201 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -560.552145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691468 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.633 local terms energy: -151.193634 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -486.847548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.847548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565158 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.133 local terms energy: -140.040350 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 22.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -486.083122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.083122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.141978 (E_RNA) where: Base-Base interactions energy: -348.160 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.938 local terms energy: -140.517435 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -485.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444483 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.007 local terms energy: -138.955699 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -469.173383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.173383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474752 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.160 local terms energy: -123.951157 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -595.057226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221152 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.006 local terms energy: -163.594903 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -588.750167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973046 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.011 local terms energy: -168.725912 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -583.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476260 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.002 local terms energy: -159.612945 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -53.174 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -575.159274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548588 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.564738 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -558.305045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480240 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -146.194119 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -561.986998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326894 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.006 local terms energy: -152.013074 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -483.861565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171180 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.113 local terms energy: -143.583195 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 23.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -500.437106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.437106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124076 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.515 Base-Backbone interact. energy: 0.823 local terms energy: -145.969473 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -484.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251344 (E_RNA) where: Base-Base interactions energy: -350.867 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.045 local terms energy: -143.338649 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -461.473210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269015 (E_RNA) where: Base-Base interactions energy: -338.761 where: short stacking energy: -129.038 Base-Backbone interact. energy: 2.761 local terms energy: -128.327978 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -591.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364488 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.005 local terms energy: -165.896136 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -591.029143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587442 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.002 local terms energy: -172.692068 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126799 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.655 local terms energy: -162.158492 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -575.610549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683158 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.000 local terms energy: -161.494622 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.799 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -564.664674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.051931 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -151.752402 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -554.095674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.095674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307488 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.008 local terms energy: -135.474611 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -49.053 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -500.363113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.571588 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.385 local terms energy: -143.856897 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -476.803611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.803611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.739621 (E_RNA) where: Base-Base interactions energy: -368.980 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.009 local terms energy: -128.750849 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 20.936 (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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -466.914344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.914344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185816 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.070 local terms energy: -128.709019 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -464.350495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.976017 (E_RNA) where: Base-Base interactions energy: -345.156 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.595 local terms energy: -128.225330 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -594.779579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050225 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.289 local terms energy: -166.841099 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.323 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -586.467305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759928 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.575 local terms energy: -159.180374 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -574.538036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886371 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.000 local terms energy: -156.646125 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -567.530658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928231 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.123 local terms energy: -158.524340 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -562.950311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.950311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278735 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.042 local terms energy: -146.836617 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -564.971043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459250 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.002 local terms energy: -151.305522 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -554.906285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569544 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.005 local terms energy: -156.436144 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782722 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.016 local terms energy: -138.098310 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 19.623 (S_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: 95 Temperature: 1.300000 Total energy: -455.128215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.751621 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -128.709 Base-Backbone interact. energy: 1.595 local terms energy: -119.543101 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 4.623 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -470.563791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525804 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.521 local terms energy: -133.068523 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 9.962 (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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -591.683407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744210 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.006 local terms energy: -161.526073 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -581.697612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928318 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.291 local terms energy: -162.229251 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -51.982 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: 96 Temperature: 1.000000 Total energy: -583.206538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255238 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.005 local terms energy: -159.214994 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -570.911025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140682 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.001 local terms energy: -159.991930 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -566.224772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680238 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.002 local terms energy: -155.844111 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -560.673318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999110 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.123 local terms energy: -145.541074 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -547.896734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312820 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.003 local terms energy: -147.143022 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -46.362 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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.438780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968991 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.001 local terms energy: -128.676939 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 20.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -466.635819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.930982 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.346 local terms energy: -129.504006 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 10.295 (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: 96 Temperature: 1.350000 Total energy: -464.529029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.529029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.727850 (E_RNA) where: Base-Base interactions energy: -342.856 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.441 local terms energy: -126.164375 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -593.048130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149404 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.009 local terms energy: -155.784508 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -588.511043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819606 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.350061 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.686 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: 97 Temperature: 1.000000 Total energy: -578.354958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756897 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.000 local terms energy: -164.140898 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.920 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -570.609879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233567 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.288903 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -567.490540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850897 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -163.066 Base-Backbone interact. energy: 0.734 local terms energy: -148.580239 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.360 (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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -553.843625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853529 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.645 local terms energy: -148.446217 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -558.621948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078066 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.002 local terms energy: -147.445803 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -50.904 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -508.900791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065029 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.172 local terms energy: -136.544680 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -45.009 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -475.280822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.280822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495391 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.202 local terms energy: -135.272579 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 20.215 (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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -462.780126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.780126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419556 (E_RNA) where: Base-Base interactions energy: -339.357 where: short stacking energy: -120.622 Base-Backbone interact. energy: -1.552 local terms energy: -126.846262 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -598.359609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489812 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -169.633 Base-Backbone interact. energy: 0.131 local terms energy: -164.335539 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -52.929 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -587.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754124 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.282 local terms energy: -158.454269 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.968 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -582.290111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552570 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.157 local terms energy: -151.835945 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -576.992278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028887 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.042 local terms energy: -145.789528 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.037 (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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -562.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642221 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.006 local terms energy: -154.672133 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -556.280954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651337 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -160.701 Base-Backbone interact. energy: -1.454 local terms energy: -142.399051 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.422 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -506.780644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.780644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305079 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.034 local terms energy: -141.373320 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 8.524 (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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -552.567614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808228 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.009 local terms energy: -137.097121 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -459.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.617667 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -128.030 Base-Backbone interact. energy: 1.676 local terms energy: -122.709614 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -468.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125588 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.011 local terms energy: -122.932932 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 23.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -590.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549509 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.002 local terms energy: -155.663508 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -587.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125453 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.002 local terms energy: -161.240210 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -580.786304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985451 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -158.750516 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -580.038216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283742 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.165 local terms energy: -162.440269 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -574.899334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401720 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.161 local terms energy: -149.258562 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -50.745 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -572.684500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.097611 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.003 local terms energy: -150.430489 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -514.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873054 (E_RNA) where: Base-Base interactions energy: -371.484 where: short stacking energy: -140.750 Base-Backbone interact. energy: 1.001 local terms energy: -153.389516 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -546.771638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068846 (E_RNA) where: Base-Base interactions energy: -397.660 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.407114 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -467.054768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.054768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660241 (E_RNA) where: Base-Base interactions energy: -345.373 where: short stacking energy: -126.584 Base-Backbone interact. energy: 0.557 local terms energy: -125.302274 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -471.092821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.441575 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -138.060 Base-Backbone interact. energy: 0.994 local terms energy: -128.189295 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 23.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -596.413261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649325 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.575 local terms energy: -169.696989 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -52.008 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -583.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641076 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.018 local terms energy: -159.018536 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -584.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860786 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -160.025008 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -574.457466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854121 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.003 local terms energy: -155.569457 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.752 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -564.069607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276582 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.005 local terms energy: -153.532512 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.689 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -546.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304959 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.020 local terms energy: -142.913961 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -559.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925836 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.008 local terms energy: -149.978615 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -505.989363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844576 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.236 local terms energy: -132.572571 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -469.088869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.088869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830069 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.057 local terms energy: -133.257283 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 22.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -466.131764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.131764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917492 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -127.453 Base-Backbone interact. energy: 0.610 local terms energy: -132.953584 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -590.906357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448745 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.004 local terms energy: -165.242939 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.127571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637328 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.003 local terms energy: -162.169777 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.436 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -585.734189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820668 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.005 local terms energy: -164.047778 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -52.901 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -576.765954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146704 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.281 local terms energy: -147.748137 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -585.140395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833153 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.240 local terms energy: -168.591373 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.401 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -549.828427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059133 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.240 local terms energy: -156.055985 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -541.945209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616160 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.082 local terms energy: -145.144466 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -479.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.189238 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.003 local terms energy: -138.323107 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 24.352 (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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -507.995744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412086 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.001 local terms energy: -135.847759 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 7.416 (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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -449.355652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.355652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479276 (E_RNA) where: Base-Base interactions energy: -327.772 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.103 local terms energy: -123.738753 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -590.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960393 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.294 local terms energy: -161.812198 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -48.244 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -587.499760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852353 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -161.765260 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.120 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: 102 Temperature: 1.000000 Total energy: -583.181705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555659 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.008 local terms energy: -165.375724 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -52.328 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -579.138110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323210 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.704763 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.834 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -573.658263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827101 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.042 local terms energy: -161.400473 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -565.221968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426796 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.004 local terms energy: -147.207057 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -483.541401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.954857 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.592 local terms energy: -126.148390 where: bonds (distance) C4'-P energy: -6.791 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 22.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -541.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002230 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.010 local terms energy: -138.137450 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -514.919028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019890 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.001 local terms energy: -142.374266 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -468.936866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.936866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.670705 (E_RNA) where: Base-Base interactions energy: -355.175 where: short stacking energy: -136.986 Base-Backbone interact. energy: 5.610 local terms energy: -120.686519 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.623811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785513 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.241 local terms energy: -161.446813 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.716175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793782 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.082 local terms energy: -169.613457 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -572.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728304 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.002 local terms energy: -161.431856 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -569.590359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022744 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.002 local terms energy: -150.031506 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.833 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002182 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.424430 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -563.475390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617348 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.003 local terms energy: -147.290102 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.664 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -501.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674961 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -156.368 Base-Backbone interact. energy: 1.151 local terms energy: -136.966954 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 23.777 (S_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: 103 Temperature: 1.250000 Total energy: -547.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832745 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.003 local terms energy: -144.392484 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.628 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: 103 Temperature: 1.300000 Total energy: -483.167748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.167748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.176780 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.066 local terms energy: -127.669004 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -460.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.145144 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -116.432 Base-Backbone interact. energy: -1.891 local terms energy: -114.826742 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -598.410125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597498 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.000 local terms energy: -167.457326 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -592.324488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556774 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.289 local terms energy: -164.409519 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -580.158730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697667 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.004 local terms energy: -160.084717 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -576.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754283 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.008 local terms energy: -157.953839 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -567.516425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.516425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096982 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.000 local terms energy: -148.233055 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -554.331277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091199 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.053 local terms energy: -143.484858 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -554.123245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747167 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.244 local terms energy: -144.407843 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.576 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: 104 Temperature: 1.250000 Total energy: -488.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686110 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.005 local terms energy: -134.655632 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 20.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -493.738412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538241 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -148.402 Base-Backbone interact. energy: 0.439 local terms energy: -141.076170 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -459.020839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.311677 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.353 local terms energy: -119.720256 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -594.968634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.968634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057142 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.000 local terms energy: -162.035894 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.869 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -583.707351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903471 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.000 local terms energy: -164.335924 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -587.334555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790731 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.054 local terms energy: -158.557683 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.942 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -579.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678319 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.239 local terms energy: -159.305320 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.097 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -572.916682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234603 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -153.127670 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.537 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.834520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601627 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.004 local terms energy: -154.524522 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -555.145185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596512 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.001 local terms energy: -150.382160 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -506.823887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.504274 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.428 local terms energy: -145.309050 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 10.680 (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: 105 Temperature: 1.300000 Total energy: -490.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287111 (E_RNA) where: Base-Base interactions energy: -371.237 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.002 local terms energy: -138.047992 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 19.040 (S_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: -458.490009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759659 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.982 local terms energy: -110.879920 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -33.492 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -594.206170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414054 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.749544 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -588.487852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580497 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.156 local terms energy: -156.997246 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -580.562317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676984 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.005 local terms energy: -155.126654 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -589.639139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725186 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.000 local terms energy: -169.287204 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.859 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -570.350610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834386 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.595244 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -560.376613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749138 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.001 local terms energy: -151.553011 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.658 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -557.169339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522922 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.008 local terms energy: -150.164756 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170076 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.062 local terms energy: -144.699047 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -496.479650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869427 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.000 local terms energy: -142.110716 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 19.390 (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: 106 Temperature: 1.350000 Total energy: -457.615106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.615106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243041 (E_RNA) where: Base-Base interactions energy: -345.974 where: short stacking energy: -126.432 Base-Backbone interact. energy: 4.738 local terms energy: -118.007682 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -33.473 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -599.031059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370569 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.042 local terms energy: -173.106369 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -586.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362376 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.240 local terms energy: -167.226939 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -582.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616851 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.002 local terms energy: -159.920322 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -583.949072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067547 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.252451 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -570.381431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623333 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.041 local terms energy: -158.568090 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -563.707925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062861 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.218936 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -561.491238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657047 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.157 local terms energy: -157.461156 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -509.902403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.902403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873956 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.142 local terms energy: -153.948453 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 11.972 (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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -487.645708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737628 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.042 local terms energy: -148.164620 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 24.092 (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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -447.406657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.371307 (E_RNA) where: Base-Base interactions energy: -336.500 where: short stacking energy: -121.528 Base-Backbone interact. energy: 0.659 local terms energy: -119.981476 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047902 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.002 local terms energy: -171.310970 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.280638 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.002 local terms energy: -167.177082 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.643610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000972 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.001 local terms energy: -163.672860 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -581.216295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542732 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.021 local terms energy: -157.448488 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -51.899 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: 108 Temperature: 1.100000 Total energy: -569.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623833 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.157 local terms energy: -149.427546 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -559.459786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632939 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.005 local terms energy: -157.474275 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.086 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: 108 Temperature: 1.200000 Total energy: -568.685486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508528 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.000 local terms energy: -158.238929 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -502.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562045 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.024 local terms energy: -131.207423 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 11.404 (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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -482.473022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.831958 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -136.659 Base-Backbone interact. energy: 0.540 local terms energy: -135.750847 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.732 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -486.500259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.500259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931379 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -129.480 Base-Backbone interact. energy: 0.185 local terms energy: -145.396106 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 25.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.430964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451516 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.002 local terms energy: -164.970931 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.446 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -598.081675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187297 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.002 local terms energy: -164.696270 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.932 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -584.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631431 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.002 local terms energy: -156.883902 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -586.230637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578264 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.000 local terms energy: -164.521916 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.243 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.008436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162928 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.010 local terms energy: -147.369870 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -49.469 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -561.924241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069999 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.786 local terms energy: -148.929034 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.150 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -546.484737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230101 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.012 local terms energy: -149.187142 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -495.801408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017512 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.009 local terms energy: -134.753375 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 12.216 (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: 109 Temperature: 1.300000 Total energy: -476.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.290778 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.114 local terms energy: -116.246194 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -35.260 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -481.102917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.929498 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.241 local terms energy: -131.799204 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 22.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.774898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.080445 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.122 local terms energy: -166.115952 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -51.490 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -592.242286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570816 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -173.007234 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.565 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -590.496426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598195 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.004 local terms energy: -158.032899 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -579.845945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215327 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.001 local terms energy: -154.740244 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.534 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -560.911820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516722 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.786 local terms energy: -155.546470 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.603 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -575.112147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688973 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.157 local terms energy: -156.563534 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -559.211010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431147 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.009 local terms energy: -151.232220 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.957 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -498.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940522 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.368 local terms energy: -141.307221 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -480.746411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141046 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.011 local terms energy: -136.496687 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 22.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -460.393815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.528599 (E_RNA) where: Base-Base interactions energy: -342.246 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.629 local terms energy: -121.911083 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -598.219962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387736 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -168.864074 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -588.809926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891399 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.001 local terms energy: -154.591135 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -575.418810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747621 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.000 local terms energy: -158.654058 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.222 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -564.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912630 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -145.961167 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -562.999763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507602 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.002 local terms energy: -157.749270 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -51.743 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -567.426818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734290 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.004 local terms energy: -156.283646 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -551.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216288 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.009 local terms energy: -141.223146 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -499.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836376 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.158 local terms energy: -146.597016 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -485.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462105 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.004 local terms energy: -138.882121 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 20.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -453.839496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.839496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.079417 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -121.542 Base-Backbone interact. energy: 1.186 local terms energy: -123.283428 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -588.303970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485422 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.000 local terms energy: -157.686185 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.644 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.463543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975388 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.008 local terms energy: -158.517585 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.067 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -579.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447048 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.012 local terms energy: -159.595931 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.866 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -566.633747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958947 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.004 local terms energy: -159.268065 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.456 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -573.752063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836378 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.323220 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.663 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -561.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700010 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.158 local terms energy: -147.519040 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.871 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -560.999004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497129 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -149.348623 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.025 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -480.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290293 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.765 local terms energy: -130.875946 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -500.567398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710757 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.004 local terms energy: -150.326052 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 21.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -454.425824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.355591 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -120.898 Base-Backbone interact. energy: 0.628 local terms energy: -129.178756 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -598.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476008 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.028 local terms energy: -170.291302 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -52.759 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.276568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442743 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -156.845718 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -580.170610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275875 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.002 local terms energy: -158.758763 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -571.665714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880550 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.052 local terms energy: -157.782632 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.467 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -566.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663837 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.855917 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -548.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518980 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.002 local terms energy: -150.441378 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -556.597020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.597020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405554 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.001 local terms energy: -150.330938 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.945 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -483.867296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125056 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.101 local terms energy: -140.594607 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 21.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -494.087181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848202 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.061 local terms energy: -122.673756 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -439.588182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.992931 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -114.991 Base-Backbone interact. energy: 1.600 local terms energy: -107.380773 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -34.809 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -590.252049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352570 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.192588 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -591.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656757 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.434018 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573167 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.812323 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -562.386755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813840 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.001 local terms energy: -153.301423 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.066 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -552.128515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110878 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.002 local terms energy: -148.838012 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -577.436146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247327 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -169.055430 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -497.761982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.214135 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.003 local terms energy: -142.768080 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 21.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -542.908438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.908438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347524 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.013 local terms energy: -136.929629 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -46.961 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -454.586760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.586760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169411 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.341 local terms energy: -124.921672 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -462.507406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.213747 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.004 local terms energy: -126.034036 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 11.706 (S_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: 115 Temperature: 0.900000 Total energy: -597.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704676 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -166.558592 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -589.637109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665166 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.003 local terms energy: -158.359516 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -590.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151486 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.004 local terms energy: -157.690298 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -562.365060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572412 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.054446 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -558.361029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578689 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.002 local terms energy: -152.547248 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.614 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -561.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896613 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.248 local terms energy: -150.915066 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.023 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -496.547183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101563 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.071 local terms energy: -153.184270 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 23.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -532.372132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027743 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.003 local terms energy: -139.863434 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -45.315 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -452.056610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670199 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.357 local terms energy: -130.586576 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 6.614 (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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -475.254340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.254340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626413 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.001 local terms energy: -134.469299 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -589.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478289 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.418753 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.159 (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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -590.100488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592334 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.004 local terms energy: -165.741200 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -580.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459712 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.006 local terms energy: -160.912714 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -574.689881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861914 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.052 local terms energy: -156.337868 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.573 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -574.744855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992577 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.326668 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.898 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -556.907169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004933 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.002 local terms energy: -145.747840 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -557.406390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736345 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.216 local terms energy: -151.824064 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.780 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -494.316031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.316031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.499470 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.129 local terms energy: -143.069394 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 21.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -489.370813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.370813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031763 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.001 local terms energy: -132.867833 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 11.661 (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: 116 Temperature: 1.350000 Total energy: -429.869353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.869353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.711716 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.439 local terms energy: -121.281489 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 2.842 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.332360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489359 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.003 local terms energy: -161.153183 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -585.979873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114056 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.244603 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.955 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -583.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355042 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.239 local terms energy: -163.141385 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -569.700543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850935 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.000 local terms energy: -146.949309 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.344 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -574.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043293 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.454 local terms energy: -156.878344 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -549.468128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853517 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.281 local terms energy: -142.307986 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -553.483363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633606 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.001 local terms energy: -144.702736 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.744487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.088714 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.640 local terms energy: -135.387993 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 13.344 (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: 117 Temperature: 1.300000 Total energy: -477.485882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.060659 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.108 local terms energy: -129.056819 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 22.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -431.211630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.211630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.108419 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -117.326 Base-Backbone interact. energy: 1.906 local terms energy: -112.715893 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 3.897 (S_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: 118 Temperature: 0.900000 Total energy: -596.815229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933116 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.001 local terms energy: -169.108726 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.563 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.888243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158539 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.898004 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -575.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650799 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.123 local terms energy: -159.255073 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -583.800995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093553 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -159.353819 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -563.529649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751369 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.001 local terms energy: -140.778508 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.206611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616591 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.042 local terms energy: -146.855791 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -549.674542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.773123 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -140.920380 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -489.187667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.442782 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.001 local terms energy: -142.815290 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 10.255 (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: 118 Temperature: 1.300000 Total energy: -486.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.543958 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.384 local terms energy: -127.086911 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -447.056417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.056417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.352430 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -128.983 Base-Backbone interact. energy: 0.144 local terms energy: -126.238485 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 24.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -594.960403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161832 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -171.754002 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -597.543203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.543203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718734 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.002 local terms energy: -165.056553 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -583.253583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304231 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.001 local terms energy: -161.155236 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -578.422484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608795 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.289 local terms energy: -161.397977 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.090 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.372291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562144 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -154.698 Base-Backbone interact. energy: 0.339 local terms energy: -153.397312 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -44.774 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -558.892127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045678 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.253 local terms energy: -145.224396 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.308 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: 119 Temperature: 1.200000 Total energy: -566.858623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.858623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222464 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.607851 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -483.114763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.114763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920489 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.785 local terms energy: -125.871283 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.689 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -488.865545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.865545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728865 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.003 local terms energy: -137.293932 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -465.854806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527487 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.001 local terms energy: -125.390878 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 20.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -592.414451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.414451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519693 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.930289 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.677 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: 120 Temperature: 0.950000 Total energy: -590.970006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175158 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.728222 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.768 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191118 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -162.371168 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.862 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -577.227810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238143 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.544268 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -564.522863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158843 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.117970 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.952 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -545.425990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704424 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.134 local terms energy: -141.084901 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -553.362419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781496 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.016 local terms energy: -137.012040 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -50.487 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -488.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.870180 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.813 local terms energy: -138.580480 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -469.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273704 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.025 local terms energy: -121.270115 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -458.620246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.620246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728049 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.667 local terms energy: -126.086074 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 27.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -600.853537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890342 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.000 local terms energy: -166.082558 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -594.196711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402398 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.122 local terms energy: -163.706073 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -50.084 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -581.367914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587717 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.822203 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.641453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426408 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.870438 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -576.689414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066541 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -159.344 Base-Backbone interact. energy: 1.078 local terms energy: -157.957294 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -559.316188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820424 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.002 local terms energy: -147.500225 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -553.910440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012302 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.011 local terms energy: -144.600658 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -469.344375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.344375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.690969 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -121.139 Base-Backbone interact. energy: 2.613 local terms energy: -132.308957 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -477.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098512 (E_RNA) where: Base-Base interactions energy: -357.730 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.001 local terms energy: -131.367005 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 11.764 (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: 121 Temperature: 1.350000 Total energy: -464.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749525 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.009 local terms energy: -123.216473 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 27.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.571606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951021 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.279 local terms energy: -169.818263 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -50.456 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -593.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395530 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.001 local terms energy: -170.022716 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -53.457 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -581.319449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565340 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.083 local terms energy: -161.128415 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.940 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -579.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926637 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.003 local terms energy: -154.543156 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.668 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -564.920588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295283 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.009 local terms energy: -142.662786 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.919 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -562.522555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183550 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.475694 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -46.588 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -549.868057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410946 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.174 local terms energy: -141.313339 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -46.816 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -483.024358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.024358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928173 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -130.143 Base-Backbone interact. energy: 0.720 local terms energy: -126.705424 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -463.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497594 (E_RNA) where: Base-Base interactions energy: -347.257 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.035 local terms energy: -129.205078 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 13.271 (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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -436.662754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.662754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.572603 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.178 local terms energy: -111.927606 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 27.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167334 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -169.029785 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -587.224693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403974 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.821205 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.737 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -584.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024677 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.005 local terms energy: -164.807576 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.976 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -576.168451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332002 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.001 local terms energy: -161.466462 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -575.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183611 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.002 local terms energy: -155.351637 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -565.471979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588001 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.212 local terms energy: -150.013355 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -553.533859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940367 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.002 local terms energy: -152.937666 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -485.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483663 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.061 local terms energy: -136.515406 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 14.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -473.485051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138564 (E_RNA) where: Base-Base interactions energy: -348.894 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.212 local terms energy: -127.032732 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.537 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -427.891500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.357037 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.216 local terms energy: -122.119290 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 23.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -590.178557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696917 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -164.675696 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737824 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -164.346707 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.714391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907304 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.034 local terms energy: -159.809429 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -568.155015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423280 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -153.392662 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -570.085191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483813 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.000 local terms energy: -151.877472 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.399 (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: 124 Temperature: 1.150000 Total energy: -567.174724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264294 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.005 local terms energy: -151.696867 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.348 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -552.254062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.254062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682230 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.576 local terms energy: -147.864553 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -488.273779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.456242 (E_RNA) where: Base-Base interactions energy: -353.042 where: short stacking energy: -130.942 Base-Backbone interact. energy: -0.054 local terms energy: -147.360453 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -456.560070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.560070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.534733 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -115.092 Base-Backbone interact. energy: 2.982 local terms energy: -125.876573 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -475.829634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.829634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945867 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -144.863 Base-Backbone interact. energy: 1.997 local terms energy: -132.936632 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 25.116 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -590.848897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036002 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -163.036361 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -595.036722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455260 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.414 local terms energy: -160.411715 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.539 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -582.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142708 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -164.998096 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.006310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154100 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.290 local terms energy: -163.491244 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.363980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698394 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -151.422955 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.669 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -560.646772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851675 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.002 local terms energy: -149.125555 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -560.129347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334699 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.589 local terms energy: -152.169193 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -473.192242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.533073 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.009 local terms energy: -122.341080 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -464.920870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325563 (E_RNA) where: Base-Base interactions energy: -338.722 where: short stacking energy: -123.229 Base-Backbone interact. energy: 0.958 local terms energy: -128.561995 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.139 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -475.905037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.746267 (E_RNA) where: Base-Base interactions energy: -361.057 where: short stacking energy: -149.074 Base-Backbone interact. energy: 0.472 local terms energy: -138.161860 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 22.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -594.192597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388037 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.002 local terms energy: -164.312797 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.103 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.884015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205639 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.173 local terms energy: -162.283253 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.210 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -588.964137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180057 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.002 local terms energy: -170.137568 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -587.364410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389343 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.318211 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -571.645793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850795 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.239 local terms energy: -158.175919 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.205 (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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -553.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040275 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.054 local terms energy: -152.822549 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -554.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530568 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.001 local terms energy: -142.522114 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -477.158716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.158716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.926783 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.155 local terms energy: -125.128663 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 11.768 (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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -475.046262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.046262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130271 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.012 local terms energy: -130.876970 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 21.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -473.595012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.595012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192777 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -126.157 Base-Backbone interact. energy: 1.307 local terms energy: -122.853184 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -589.941812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095813 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.083 local terms energy: -156.793993 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.849 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: 127 Temperature: 0.950000 Total energy: -589.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384129 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.002 local terms energy: -160.931479 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.339188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405178 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -163.558564 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.533 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -579.964155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142899 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.006 local terms energy: -156.123430 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.672 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -564.916585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222045 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.001 local terms energy: -153.002067 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -554.293204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478627 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.003 local terms energy: -147.876186 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.756 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -537.957437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306621 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -150.333 Base-Backbone interact. energy: 0.071 local terms energy: -136.872021 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -487.037002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116295 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.003 local terms energy: -132.300721 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -462.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.560313 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.590 local terms energy: -136.275848 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -459.675448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.277466 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -125.756 Base-Backbone interact. energy: 1.153 local terms energy: -122.288807 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 3.602 (S_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: 128 Temperature: 0.900000 Total energy: -601.168231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408672 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.212 local terms energy: -169.449571 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -586.488072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932295 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -166.210943 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.944 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.458866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524856 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.000 local terms energy: -162.821168 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.644 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -579.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658261 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.159 local terms energy: -159.212645 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -561.132345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394867 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.294 local terms energy: -147.231804 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.526 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -563.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915061 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.002 local terms energy: -154.482346 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -556.905142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554081 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.003 local terms energy: -154.125108 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -491.650912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.650912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403716 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.011 local terms energy: -120.900022 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 3.753 (S_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: 128 Temperature: 1.300000 Total energy: -467.294539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.294539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051240 (E_RNA) where: Base-Base interactions energy: -346.326 where: short stacking energy: -126.252 Base-Backbone interact. energy: 1.528 local terms energy: -128.253426 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -471.605859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929214 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.023 local terms energy: -128.960034 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 25.323 (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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.162323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324419 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.009 local terms energy: -168.140369 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -52.451 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: 129 Temperature: 0.950000 Total energy: -594.059494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106407 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.214 local terms energy: -170.668637 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -582.756967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141958 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.615370 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -577.724272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994798 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -154.292867 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.270 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -573.388288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586168 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.003 local terms energy: -151.975202 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -555.209885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.672817 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.001 local terms energy: -153.639478 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.223 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -546.956397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.956397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512258 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.015 local terms energy: -148.573757 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -481.886633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.886633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624520 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -141.316 Base-Backbone interact. energy: 0.886 local terms energy: -114.362655 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -464.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469264 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -119.186 Base-Backbone interact. energy: 3.063 local terms energy: -134.521557 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -460.874527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.393544 (E_RNA) where: Base-Base interactions energy: -356.090 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.141 local terms energy: -131.162161 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 26.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -605.494375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538165 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -173.804107 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.633616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955760 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.003 local terms energy: -156.439425 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.091 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: 130 Temperature: 1.000000 Total energy: -589.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196303 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.041 local terms energy: -162.668701 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.089 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -598.557937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898431 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.000 local terms energy: -168.590316 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.810 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -563.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623291 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -142.857474 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.853 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -562.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296325 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.002 local terms energy: -146.868447 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -559.417787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616488 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.006 local terms energy: -151.609108 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -462.933910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.933910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.208949 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.325 local terms energy: -131.079311 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -438.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135377 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.019 local terms energy: -134.883219 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 29.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -453.691039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.691039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583971 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -121.590 Base-Backbone interact. energy: 3.300 local terms energy: -134.735719 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.609799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681543 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.001 local terms energy: -171.595944 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -593.031996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317848 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.521742 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -585.056621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403693 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.002 local terms energy: -159.591981 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -565.428086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.428086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679791 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.019241 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.885 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: 131 Temperature: 1.100000 Total energy: -578.627680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827729 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.001 local terms energy: -165.003292 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -559.977450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129964 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.410 local terms energy: -155.422246 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -551.773179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154613 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.045 local terms energy: -143.234612 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -47.720 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -489.652368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.652368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521027 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.715 local terms energy: -148.596243 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 26.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -468.977958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.977958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840530 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.374 local terms energy: -126.498909 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -456.092387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.092387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648695 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.543 local terms energy: -118.673358 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.746540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868747 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.001 local terms energy: -172.504002 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -51.966 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: 132 Temperature: 0.950000 Total energy: -596.123590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330263 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.041 local terms energy: -164.125914 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.010 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -573.273164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513355 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.219887 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.312 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -580.728379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961094 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -160.155346 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.355113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.536254 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -161.070 Base-Backbone interact. energy: 0.670 local terms energy: -161.657051 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -570.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844479 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.004 local terms energy: -149.673485 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -543.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371941 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.182 local terms energy: -142.833998 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.841271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.841271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078299 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.004 local terms energy: -146.667330 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 25.237 (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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -463.654660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.654660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797374 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -123.562 Base-Backbone interact. energy: 0.641 local terms energy: -125.947116 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -38.340 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -498.049819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688620 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.173 local terms energy: -126.844469 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -585.157193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290470 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.833334 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.059363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168129 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.003 local terms energy: -168.360334 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186883 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.002 local terms energy: -156.352540 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -572.231485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679341 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -158.231 Base-Backbone interact. energy: 0.183 local terms energy: -156.907232 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838044 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.383807 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.377 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: 133 Temperature: 1.150000 Total energy: -570.516613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879625 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -144.503935 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -556.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825189 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.002 local terms energy: -142.541453 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.396 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -465.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.679431 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.177 local terms energy: -131.384788 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 24.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -461.588357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.693590 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -117.860 Base-Backbone interact. energy: -1.160 local terms energy: -120.287972 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -509.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.966400 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.145 local terms energy: -131.187261 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265994 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.001 local terms energy: -166.759935 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -50.721 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.027586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346988 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.004 local terms energy: -163.338223 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.086327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577671 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.004 local terms energy: -162.750998 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -574.076221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322815 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.000 local terms energy: -148.353579 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -565.147938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621634 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.001 local terms energy: -154.578917 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -562.881011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.881011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325113 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.090 local terms energy: -158.441333 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.559 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -553.727561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936027 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.001 local terms energy: -146.751769 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -481.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762098 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.217 local terms energy: -131.393315 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 23.387 (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: 134 Temperature: 1.300000 Total energy: -515.743411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.749145 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.601 local terms energy: -135.898926 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -452.892749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.031388 (E_RNA) where: Base-Base interactions energy: -333.069 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.448 local terms energy: -123.514326 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -599.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182932 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.000 local terms energy: -169.483296 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -591.612883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691121 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.005 local terms energy: -162.983885 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -583.231968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310673 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.004 local terms energy: -162.512180 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -579.053206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347109 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.041 local terms energy: -161.253740 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -565.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.507388 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.003 local terms energy: -130.851581 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -547.255442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555634 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.005 local terms energy: -155.306243 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -552.534439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652152 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.170 local terms energy: -142.102046 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -528.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.625580 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.122 local terms energy: -135.320538 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.526 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: 135 Temperature: 1.300000 Total energy: -457.612279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.612279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118127 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.797 local terms energy: -131.884214 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 29.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -445.308049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.823584 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -120.491 Base-Backbone interact. energy: 0.742 local terms energy: -108.661678 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 2.516 (S_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: 136 Temperature: 0.900000 Total energy: -594.093603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238890 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.713326 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.325 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -592.449503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601805 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -160.126505 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.355 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -585.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182133 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.158188 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -581.795969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221744 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.175 local terms energy: -158.593234 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -52.360 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -556.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812075 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.014 local terms energy: -149.830706 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.167 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -561.144544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261065 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.171 local terms energy: -155.164453 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280836 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.049 local terms energy: -144.068492 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -48.843 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -538.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727654 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.584 local terms energy: -144.164687 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -47.762 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -483.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313256 (E_RNA) where: Base-Base interactions energy: -364.710 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.008 local terms energy: -140.595550 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 22.142 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.977175 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -126.068 Base-Backbone interact. energy: 0.112 local terms energy: -128.139615 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470640 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.004 local terms energy: -163.443767 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -593.426531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580532 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.003 local terms energy: -169.612170 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -52.228 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.692152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073389 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.199765 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -578.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471945 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.166 local terms energy: -159.799496 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -572.545211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054595 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.001 local terms energy: -153.938108 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.764 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -566.260922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703315 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.007 local terms energy: -154.984239 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -546.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825302 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.025 local terms energy: -142.357804 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -542.950170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.587350 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.002 local terms energy: -136.322589 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -480.336191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230327 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.123 local terms energy: -132.424533 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 21.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -473.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442588 (E_RNA) where: Base-Base interactions energy: -360.503 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.467 local terms energy: -116.406331 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -34.216 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -600.040257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346433 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -164.558958 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.770 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -597.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473495 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -165.116614 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -52.335 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -588.381483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657474 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.000 local terms energy: -163.800944 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -566.932226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.932226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132676 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -156.075 Base-Backbone interact. energy: 1.518 local terms energy: -148.317606 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -574.951880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062592 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.033 local terms energy: -151.022841 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -565.049950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349608 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.003 local terms energy: -148.034011 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -545.452614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900715 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.004 local terms energy: -147.125009 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -557.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447417 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.287 local terms energy: -150.125976 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -474.600867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.983865 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.004 local terms energy: -141.020901 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 23.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -456.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.698405 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.233 local terms energy: -116.280350 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069958 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.002 local terms energy: -172.668846 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -595.454230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632616 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -157.348964 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.451 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -587.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314696 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.289 local terms energy: -162.625656 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.162409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583811 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.293 local terms energy: -152.894741 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -560.804262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195952 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.002 local terms energy: -154.522987 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -566.772604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869852 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.002 local terms energy: -146.561356 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -550.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837889 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.161 local terms energy: -141.890709 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -555.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396335 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.011 local terms energy: -158.658684 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -469.821518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.821518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001913 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.001 local terms energy: -141.758108 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -458.282177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.840272 (E_RNA) where: Base-Base interactions energy: -342.066 where: short stacking energy: -120.632 Base-Backbone interact. energy: 0.495 local terms energy: -120.269282 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -596.234207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410602 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.002 local terms energy: -165.320428 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -588.548439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735832 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.003 local terms energy: -154.035928 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.470 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -575.625087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778939 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.006 local terms energy: -164.144672 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -578.148546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601922 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.123 local terms energy: -155.934561 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.122 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -561.492700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720590 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.003 local terms energy: -152.022728 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -46.774 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -565.127801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329493 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.002 local terms energy: -147.898490 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.948 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -543.657721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012514 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.034 local terms energy: -138.704290 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -541.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262729 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.001 local terms energy: -142.919164 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -480.816569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775540 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.011 local terms energy: -132.131210 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 18.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -472.912659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.659407 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -132.527 Base-Backbone interact. energy: 3.668 local terms energy: -115.878905 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -595.246887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348824 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -166.317329 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -587.735832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992087 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.042 local terms energy: -165.074111 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -585.738161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004485 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.001 local terms energy: -156.530222 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.325 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: 141 Temperature: 1.050000 Total energy: -566.388092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619142 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.285 local terms energy: -146.977217 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -557.349054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457882 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.526713 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -567.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404848 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.006 local terms energy: -148.067350 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.576 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -546.981188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273636 (E_RNA) where: Base-Base interactions energy: -406.222 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.015 local terms energy: -141.036814 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.258 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -530.515961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903849 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.029 local terms energy: -134.356466 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -47.281 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: 141 Temperature: 1.300000 Total energy: -487.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.919695 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.004 local terms energy: -143.329674 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 24.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -469.375818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.375818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282571 (E_RNA) where: Base-Base interactions energy: -349.185 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.884 local terms energy: -122.214267 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -36.514 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -594.015052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.015052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172454 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.867191 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -580.604587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772911 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.290 local terms energy: -155.446773 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -581.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647648 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.001 local terms energy: -157.161620 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.196 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.352552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538716 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.101753 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.700 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -584.497407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535381 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.240 local terms energy: -154.981825 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.217 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -546.754235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.089770 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.026 local terms energy: -139.945877 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.243 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -547.336792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.336792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.680137 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.117 local terms energy: -149.725429 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.987 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -544.976478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340339 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.167 local terms energy: -145.463605 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -464.010801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933193 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.028 local terms energy: -125.040233 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 1.922 (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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -468.532159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197037 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.001 local terms energy: -133.837130 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 21.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -597.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659992 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.015 local terms energy: -168.960993 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -53.039 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -588.426821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.909848 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.487 local terms energy: -168.570384 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.842 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -575.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909256 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -158.730268 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.306 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -571.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467955 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.000 local terms energy: -160.579497 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -571.022107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179475 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.004 local terms energy: -150.448202 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.867 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -555.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217852 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.004 local terms energy: -142.602193 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.801 (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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -537.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925620 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.178 local terms energy: -148.040164 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -485.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.839655 (E_RNA) where: Base-Base interactions energy: -354.132 where: short stacking energy: -126.292 Base-Backbone interact. energy: 1.374 local terms energy: -134.081753 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -534.083716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.889236 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.001 local terms energy: -139.092292 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.775808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423795 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.001 local terms energy: -140.749250 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 24.648 (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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -598.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668147 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.000 local terms energy: -160.268110 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -589.539587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841672 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.123 local terms energy: -168.331815 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.605425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629669 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.003 local terms energy: -160.803467 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -584.317484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465373 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.045 local terms energy: -165.158204 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -558.304221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.304221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628141 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.146 local terms energy: -146.668049 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -562.540878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700187 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.002 local terms energy: -147.235162 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -497.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.993244 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -132.779 Base-Backbone interact. energy: 2.582 local terms energy: -129.549714 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -38.987 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -544.713935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.713935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109826 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.009 local terms energy: -142.229641 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -544.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258037 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.033 local terms energy: -140.540443 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -451.779217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.779217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096707 (E_RNA) where: Base-Base interactions energy: -349.450 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.069 local terms energy: -124.577325 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 22.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -602.479765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518609 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.004 local terms energy: -170.597128 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -588.931349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194382 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.011 local terms energy: -163.268404 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -575.773421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048890 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.034 local terms energy: -152.456288 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -569.694987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926616 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.002 local terms energy: -152.606322 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.523 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: 145 Temperature: 1.100000 Total energy: -576.363285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954232 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.239 local terms energy: -174.641796 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.563 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -567.062088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402755 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.003 local terms energy: -157.758840 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.433 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244170 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -129.747 Base-Backbone interact. energy: 0.398 local terms energy: -129.415021 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -549.531881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899900 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.002 local terms energy: -155.397387 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.991 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: 145 Temperature: 1.300000 Total energy: -549.007925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.007925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262482 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.003 local terms energy: -138.662778 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -48.742 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -454.695665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.741324 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.040 local terms energy: -120.257491 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 21.046 (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: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.215623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353663 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -167.261550 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -51.465 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -587.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088956 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -162.189042 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.048 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: 146 Temperature: 1.000000 Total energy: -577.192158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265812 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.003 local terms energy: -151.942267 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.853 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: 146 Temperature: 1.050000 Total energy: -569.172532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.172532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476592 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.007 local terms energy: -152.835289 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -570.178494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286781 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.001 local terms energy: -151.100712 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.964 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -561.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871686 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.212 local terms energy: -150.258778 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -557.211045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730791 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.001 local terms energy: -156.915396 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -485.609632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219236 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.935 local terms energy: -129.656495 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -547.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911402 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.005 local terms energy: -151.306316 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.946 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -440.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.915804 (E_RNA) where: Base-Base interactions energy: -351.747 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.010 local terms energy: -113.158350 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 24.370 (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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -594.688362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746573 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.818194 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.542 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -577.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195913 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -152.808779 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -576.988256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085705 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.005 local terms energy: -157.948191 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -575.308568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604041 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.109 local terms energy: -157.765476 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.168 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -567.744476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346686 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -149.802193 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -549.354702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740071 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.657 local terms energy: -143.982640 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -560.488863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732717 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.002 local terms energy: -150.906362 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.064 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -554.984504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143825 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.002 local terms energy: -149.472026 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -486.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183764 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -126.207 Base-Backbone interact. energy: -1.082 local terms energy: -138.771400 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -445.952677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922660 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.003 local terms energy: -117.541143 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 25.970 (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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -596.000478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129889 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.000 local terms energy: -169.175527 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.323 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: 148 Temperature: 0.950000 Total energy: -584.706684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982051 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.002 local terms energy: -154.731894 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -592.421860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514141 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.126 local terms energy: -163.630597 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -576.859454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068347 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.001 local terms energy: -149.356246 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -50.967 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: 148 Temperature: 1.100000 Total energy: -556.615838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254743 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.460 local terms energy: -152.080461 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -570.687084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047808 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.006 local terms energy: -146.695446 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.646951 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -155.201230 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.717 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -547.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957771 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.008 local terms energy: -147.545875 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -465.153113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.153113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322704 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.050 local terms energy: -132.637804 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 24.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -471.400413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.400413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851363 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.472 local terms energy: -135.589374 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -592.871700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069656 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.000 local terms energy: -168.172623 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.553 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: 149 Temperature: 0.950000 Total energy: -588.401325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485823 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -162.834526 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -568.199450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757293 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.220 local terms energy: -154.190601 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -562.444875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862945 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.017 local terms energy: -149.733554 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -49.855 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: 149 Temperature: 1.100000 Total energy: -575.511667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868603 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.000 local terms energy: -155.772534 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -557.064424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299050 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.002 local terms energy: -144.188743 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.195 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -545.464819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.888328 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.002 local terms energy: -143.760420 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -535.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622543 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.016 local terms energy: -142.561519 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -448.659877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928908 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.004 local terms energy: -134.629192 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 24.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -486.343918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525381 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -125.239 Base-Backbone interact. energy: 3.137 local terms energy: -123.519629 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.103 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.055625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332093 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -167.709798 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -588.941906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275986 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.000 local terms energy: -160.279582 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -52.274 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -576.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727198 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.009 local terms energy: -155.832358 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.399 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991434 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.004 local terms energy: -157.111120 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.648 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -579.189140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491798 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.000 local terms energy: -153.393922 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -565.882926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369159 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.002 local terms energy: -156.340064 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.157 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: 150 Temperature: 1.200000 Total energy: -552.601247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931190 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.451668 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -48.151 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -543.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147391 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.158 local terms energy: -140.305792 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -472.388862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016203 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -121.016 Base-Backbone interact. energy: 2.656 local terms energy: -131.060783 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -465.484043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.484043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822288 (E_RNA) where: Base-Base interactions energy: -363.428 where: short stacking energy: -139.562 Base-Backbone interact. energy: 3.776 local terms energy: -126.169988 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 20.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.613527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005073 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.002 local terms energy: -161.302713 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.303 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: 151 Temperature: 0.950000 Total energy: -586.173343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540388 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.157 local terms energy: -163.284003 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.730550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042584 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -161.457 Base-Backbone interact. energy: 0.789 local terms energy: -161.818086 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.323408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477263 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.003 local terms energy: -159.881976 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.421 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: 151 Temperature: 1.100000 Total energy: -573.659587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999755 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.006 local terms energy: -150.670949 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -561.489504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874385 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.043 local terms energy: -147.690014 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -557.537400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349157 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.004 local terms energy: -157.334024 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -557.264291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768518 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -140.442754 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -486.216327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.099426 (E_RNA) where: Base-Base interactions energy: -361.985 where: short stacking energy: -135.281 Base-Backbone interact. energy: 2.259 local terms energy: -131.374071 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -455.475616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136057 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.001 local terms energy: -138.086002 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 25.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -597.078573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337886 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.002 local terms energy: -162.842662 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.220807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599559 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.000 local terms energy: -168.730901 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.060 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -589.417429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631667 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.003 local terms energy: -163.339238 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -569.179665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342435 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.009 local terms energy: -153.374164 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487929 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.042 local terms energy: -159.750218 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -564.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069260 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -152.197066 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -564.591743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136545 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -158.042 Base-Backbone interact. energy: 1.362 local terms energy: -154.680825 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.653 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -536.163260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814957 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.001 local terms energy: -128.446358 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -6.251 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -498.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.926924 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.005 local terms energy: -145.378406 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 22.906 (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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -457.035456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267485 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -126.518 Base-Backbone interact. energy: -1.383 local terms energy: -113.052959 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -607.029552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163957 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.002 local terms energy: -173.180604 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -53.138 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -585.370718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468293 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.002 local terms energy: -158.679902 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.042 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: 153 Temperature: 1.000000 Total energy: -580.678117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033422 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.125 local terms energy: -164.125627 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -575.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.420557 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.010 local terms energy: -159.473940 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.630 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: 153 Temperature: 1.100000 Total energy: -569.890994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330012 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.001 local terms energy: -151.012607 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.260 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -562.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494777 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.018 local terms energy: -148.577768 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -553.274179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782482 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.006 local terms energy: -143.326611 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -49.530 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -543.439293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.439293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242996 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.005 local terms energy: -145.817516 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -475.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100636 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.003 local terms energy: -132.125681 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 25.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -453.602102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.602102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511378 (E_RNA) where: Base-Base interactions energy: -328.651 where: short stacking energy: -116.293 Base-Backbone interact. energy: -1.727 local terms energy: -126.133410 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.290250 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -175.330247 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -52.431 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -585.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827847 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.043 local terms energy: -163.179925 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -586.573217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735208 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.003 local terms energy: -157.890295 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -575.714300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921886 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -161.197 Base-Backbone interact. energy: 1.066 local terms energy: -155.365144 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.025024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346860 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.042 local terms energy: -154.447386 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -50.039 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -556.468386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864420 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.003 local terms energy: -142.852787 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -555.016717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203541 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.001 local terms energy: -154.260350 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -533.607205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266556 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -158.115 Base-Backbone interact. energy: 0.052 local terms energy: -127.701753 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.505 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -464.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477056 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -124.413 Base-Backbone interact. energy: 3.458 local terms energy: -126.440602 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -38.120 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -469.142857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.142857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006213 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.014 local terms energy: -131.759674 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 24.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -605.285989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442218 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.042 local terms energy: -167.671967 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.185 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -588.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701147 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.001 local terms energy: -165.952620 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.076 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -586.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345852 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.042 local terms energy: -156.882645 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.052 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -571.246278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477779 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -151.229252 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.096 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -568.831296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171442 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -159.659 Base-Backbone interact. energy: 0.759 local terms energy: -150.553205 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.424257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876732 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.358374 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -558.267507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431927 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.003 local terms energy: -155.197887 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -542.892393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486608 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.575 local terms energy: -135.234424 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -450.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.190491 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.051 local terms energy: -112.275905 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -34.568 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -473.535479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.535479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773955 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.001 local terms energy: -136.646391 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 25.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302857 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.001 local terms energy: -171.851733 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -52.685 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -584.604929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016990 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.002 local terms energy: -151.654852 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.724 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -579.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012925 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.000 local terms energy: -159.492753 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.156 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.749673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092683 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -159.418 Base-Backbone interact. energy: 0.023 local terms energy: -153.276727 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -48.606 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.310692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514568 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.834960 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -558.646487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797932 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.011 local terms energy: -152.997569 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -541.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955445 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.042 local terms energy: -148.408767 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -553.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932157 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.129 local terms energy: -151.443622 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.801 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -471.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287905 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.043 local terms energy: -137.063662 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 24.933 (S_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: 156 Temperature: 1.350000 Total energy: -472.383910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.328064 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -127.018 Base-Backbone interact. energy: 2.940 local terms energy: -123.577228 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -596.310987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594330 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.484828 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.085069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442120 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -165.503471 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.041243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286303 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.035 local terms energy: -159.961729 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -583.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224998 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.910807 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.805 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -571.377252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621285 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.013458 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -566.663321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008676 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.023 local terms energy: -150.927253 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -550.907491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173206 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -149.472 Base-Backbone interact. energy: 0.363 local terms energy: -140.969662 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -532.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895098 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.031 local terms energy: -136.762655 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -470.021372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988093 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.003 local terms energy: -129.604772 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 21.967 (S_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: 157 Temperature: 1.350000 Total energy: -473.077331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.077331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420194 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -127.039 Base-Backbone interact. energy: 0.384 local terms energy: -123.101097 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -597.083352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479878 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.123 local terms energy: -162.909725 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -589.982287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231768 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.000 local terms energy: -161.279226 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -52.606 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -583.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920481 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.003 local terms energy: -161.183008 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.342 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -573.728029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022107 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -156.794931 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -51.733 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -569.938588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787821 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.302 local terms energy: -152.867448 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328201 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.137 local terms energy: -139.720560 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -548.554713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986087 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -132.963731 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.656 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -538.987103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428103 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -135.124979 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -460.065372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.065372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871397 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -122.386 Base-Backbone interact. energy: 0.163 local terms energy: -121.218545 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -470.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543561 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.041 local terms energy: -124.398232 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 21.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -594.745804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991438 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.002 local terms energy: -161.101757 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -52.318 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.900337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990002 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.289 local terms energy: -171.184543 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -585.976212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384940 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.000 local terms energy: -164.465069 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.784769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811950 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.063896 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -555.547433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901197 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.067676 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -561.098484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502860 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.004 local terms energy: -159.470597 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -555.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500758 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.021 local terms energy: -154.358578 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -548.004726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433521 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.195432 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -461.541839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.541839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.068751 (E_RNA) where: Base-Base interactions energy: -342.411 where: short stacking energy: -117.344 Base-Backbone interact. energy: 2.413 local terms energy: -125.069895 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 3.527 (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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -460.710898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238362 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.010 local terms energy: -120.572033 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 21.527 (S_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: 160 Temperature: 0.900000 Total energy: -600.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878053 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -171.798023 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -53.244 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -583.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358365 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.123 local terms energy: -167.634252 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.457 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -566.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651977 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.001 local terms energy: -153.233352 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.878 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: 160 Temperature: 1.050000 Total energy: -578.215237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396167 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.280 local terms energy: -151.791453 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -560.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041963 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.000 local terms energy: -153.094617 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -562.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352797 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.798516 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -565.834949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933699 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.003 local terms energy: -149.839511 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -47.890 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -547.961244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306975 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.769465 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -487.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.850683 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -140.526 Base-Backbone interact. energy: 2.808 local terms energy: -117.886836 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -480.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.588180 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.008 local terms energy: -139.627929 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 19.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -599.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509178 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.000 local terms energy: -168.672607 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -584.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299942 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.124 local terms energy: -158.289935 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.820 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -574.383499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652781 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.002 local terms energy: -146.716508 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -570.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196680 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.002 local terms energy: -160.509984 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.973 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772842 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.212 local terms energy: -144.253063 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -48.633 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: 161 Temperature: 1.150000 Total energy: -567.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639423 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.064 local terms energy: -155.271900 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -539.345060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.345060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596837 (E_RNA) where: Base-Base interactions energy: -390.982 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.004 local terms energy: -149.132968 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -538.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990681 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.008 local terms energy: -149.617355 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -502.999619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.036954 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -136.549 Base-Backbone interact. energy: 3.010 local terms energy: -135.477349 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -475.184748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.184748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399778 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.034 local terms energy: -139.378263 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 22.215 (S_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: 162 Temperature: 0.900000 Total energy: -592.233780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296797 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.000 local terms energy: -165.817083 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.362926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626256 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.003 local terms energy: -164.801043 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -581.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708980 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.000 local terms energy: -157.944047 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -579.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660274 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.003 local terms energy: -159.014924 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -568.379613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628807 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.008 local terms energy: -149.725177 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -573.710491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970394 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -166.974570 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.220 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: 162 Temperature: 1.200000 Total energy: -547.724584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959081 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.050 local terms energy: -140.928150 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -536.335140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814821 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.002 local terms energy: -142.678159 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -476.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720389 (E_RNA) where: Base-Base interactions energy: -350.173 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.144 local terms energy: -127.691424 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -34.759 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -472.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362588 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.071 local terms energy: -125.053323 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 23.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -594.207023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303197 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.000 local terms energy: -165.193079 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -52.042 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -592.334847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688320 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.000 local terms energy: -174.232558 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.909 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.716535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113651 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.043 local terms energy: -168.902491 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.108461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128203 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.619149 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.565698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887236 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -154.820159 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.717 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -556.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815110 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.175 local terms energy: -142.029583 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -561.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.470853 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.001 local terms energy: -153.513522 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -52.345 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -535.222768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467946 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.007 local terms energy: -140.607028 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -483.743866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.226257 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.087 local terms energy: -127.136390 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -438.333883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.333883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.565465 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.107 local terms energy: -124.510587 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 30.232 (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: 164 Temperature: 0.900000 Total energy: -595.508168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754950 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.008 local terms energy: -154.746550 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.588 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -582.733897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985436 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.772882 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.782 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -586.349562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670180 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.001 local terms energy: -167.841580 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -582.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299865 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.008 local terms energy: -162.028448 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.561 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -565.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427939 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.011 local terms energy: -149.312436 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.784 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -559.835005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312540 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -142.365152 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -563.382572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.574762 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -154.575362 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -534.725151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335488 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.002 local terms energy: -133.431073 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -44.936 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -473.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.217144 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.026 local terms energy: -136.530263 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 25.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -493.008182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203333 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -129.288 Base-Backbone interact. energy: 5.065 local terms energy: -124.658643 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -597.932551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199842 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.279 local terms energy: -171.954545 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -52.553 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -590.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273807 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.000 local terms energy: -161.169065 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -580.262208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649483 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.001 local terms energy: -163.260779 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -577.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972515 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.106 local terms energy: -167.405868 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.722423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965368 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.000 local terms energy: -163.492456 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.017 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -559.820941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394816 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.239 local terms energy: -142.260034 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.027 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -553.166023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365216 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.578 local terms energy: -148.976094 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -545.362078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623020 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.006 local terms energy: -146.509257 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -471.709329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309461 (E_RNA) where: Base-Base interactions energy: -357.671 where: short stacking energy: -138.911 Base-Backbone interact. energy: 0.684 local terms energy: -139.729819 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 24.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -451.757850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694933 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.357 local terms energy: -125.983247 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -595.861652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127999 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.015 local terms energy: -172.238532 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -594.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840582 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.007 local terms energy: -166.298730 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.034 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837641 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.001 local terms energy: -171.683390 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.562 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -576.532816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916746 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.000 local terms energy: -157.837961 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.325 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -567.217305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550057 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.003 local terms energy: -146.398898 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -52.271 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -560.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838354 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.083 local terms energy: -155.415320 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -551.853665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147898 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.242 local terms energy: -141.758483 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -550.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898122 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.002 local terms energy: -147.504268 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.903 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -473.425793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.425793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.717922 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -121.010 Base-Backbone interact. energy: -1.969 local terms energy: -134.395062 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -470.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227571 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.063 local terms energy: -131.905032 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 28.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -590.101555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410047 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.022 local terms energy: -170.902547 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.927570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.151224 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.004 local terms energy: -160.838767 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -576.972509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116225 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.000 local terms energy: -149.465844 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.587 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: 167 Temperature: 1.050000 Total energy: -582.197228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268970 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.007 local terms energy: -164.219550 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.741 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.154398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480458 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.001 local terms energy: -154.269808 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -558.228850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737430 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.418 local terms energy: -154.335005 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -552.923466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382646 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.015 local terms energy: -143.356049 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -544.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447281 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.006 local terms energy: -156.707787 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -481.709637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.709637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.310658 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -131.168 Base-Backbone interact. energy: 0.397 local terms energy: -122.011049 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.390 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: 167 Temperature: 1.350000 Total energy: -463.401599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.401599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.137336 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -140.649 Base-Backbone interact. energy: 1.193 local terms energy: -125.772105 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 24.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -591.009906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214993 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -165.916293 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.078 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: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -582.693492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934009 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.003 local terms energy: -166.493970 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -581.447694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630081 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.041 local terms energy: -156.022433 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -571.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794839 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.002 local terms energy: -152.110211 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.915 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.319072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582155 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.001 local terms energy: -165.493009 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -49.568 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -553.589167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697059 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.182 local terms energy: -146.328238 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -546.132495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838083 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -141.078 Base-Backbone interact. energy: 0.120 local terms energy: -156.520130 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -543.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199107 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -134.522378 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -478.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236246 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -144.627 Base-Backbone interact. energy: 4.019 local terms energy: -127.092668 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 20.772 (S_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: 168 Temperature: 1.350000 Total energy: -477.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746004 (E_RNA) where: Base-Base interactions energy: -349.979 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.788 local terms energy: -129.116224 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -593.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948083 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.002 local terms energy: -163.534332 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -585.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545547 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.000 local terms energy: -154.083059 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -582.530762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012497 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.000 local terms energy: -165.910575 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -569.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414609 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.353105 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.576553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768740 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.000 local terms energy: -160.832310 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -559.296109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841289 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.002 local terms energy: -146.659603 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -48.569 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -554.165032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635776 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.002 local terms energy: -143.455271 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -488.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095206 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.014 local terms energy: -142.655851 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 28.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -544.385359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659924 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.241 local terms energy: -137.947420 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -471.541124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.549147 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -126.854 Base-Backbone interact. energy: 0.479 local terms energy: -133.636084 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -588.220437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472394 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.002 local terms energy: -160.243439 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -587.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787460 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.000 local terms energy: -155.481840 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.836599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902235 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.003 local terms energy: -160.843342 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -52.779 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -582.058583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329806 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.005 local terms energy: -153.739976 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -567.105237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225633 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.723653 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.360 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -549.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073811 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.162 local terms energy: -146.049721 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -46.815 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -552.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756580 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.002 local terms energy: -151.096436 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -479.306002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.306002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.411037 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.007 local terms energy: -142.904830 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 25.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -541.470412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.470412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187956 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.008 local terms energy: -146.496301 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -474.234985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149132 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.891 local terms energy: -115.245021 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.961539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164312 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.003 local terms energy: -166.593976 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.390 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.318129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373140 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -162.814948 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -579.924445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359697 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.000 local terms energy: -158.974736 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.927 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -573.396628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849430 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.002 local terms energy: -159.420177 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.798 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -583.947782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016206 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.002 local terms energy: -150.434798 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.615 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -565.706056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.280251 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.767786 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.683 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -552.443776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729841 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.002 local terms energy: -137.789939 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -49.566 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -533.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005089 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.003 local terms energy: -141.843219 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -470.075108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.075108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924264 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -142.426 Base-Backbone interact. energy: -1.313 local terms energy: -132.135691 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 28.849 (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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -489.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710194 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.733 local terms energy: -130.344942 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -593.200857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259231 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.004 local terms energy: -164.894436 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.137 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -588.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727457 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.393898 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.732 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -584.116945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214999 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.242 local terms energy: -158.366155 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.798 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -574.668084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098936 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -150.478912 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.303 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -569.373746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615336 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.927665 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.361 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -555.452977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564106 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.001 local terms energy: -143.414268 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -48.904 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -555.351539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.351539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730643 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.728690 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -532.318506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892123 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.283 local terms energy: -137.555726 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -468.478146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.478146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.456514 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -132.214 Base-Backbone interact. energy: -1.161 local terms energy: -119.631490 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -36.065 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -447.810188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.810188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646698 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.001 local terms energy: -130.365192 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 21.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -598.665228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864303 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -171.082272 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.319245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469176 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -163.260177 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.577 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -593.460575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.460575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576641 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.001 local terms energy: -169.091950 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.060 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -571.038239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155839 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.001 local terms energy: -150.087804 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.275 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.523505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875350 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.004 local terms energy: -159.612621 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -551.633259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978671 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.576 local terms energy: -151.887078 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -556.838111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213712 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.001 local terms energy: -149.354486 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.537 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -551.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.519161 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.007 local terms energy: -144.005877 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -484.529227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.147036 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.699 local terms energy: -134.384666 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -466.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567500 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.002 local terms energy: -118.441316 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 23.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -591.354608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540663 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.003 local terms energy: -167.916090 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.850722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230005 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.000 local terms energy: -157.043436 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -51.724 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -575.482426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868843 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -160.956 Base-Backbone interact. energy: 0.720 local terms energy: -155.054462 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143538 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.002 local terms energy: -155.798877 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -558.836149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157645 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.292 local terms energy: -147.476819 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -563.749887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900347 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -150.874541 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -51.639 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -562.052701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571645 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.007 local terms energy: -149.305399 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -535.522419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842399 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.003 local terms energy: -140.752175 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.211 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -472.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.976116 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.061 local terms energy: -147.511888 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 23.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -507.478572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021985 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.574 local terms energy: -132.632500 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.035732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504745 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.000 local terms energy: -177.702488 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.734 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -596.086194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.086194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192172 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.123 local terms energy: -161.316221 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.513 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -584.158653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673404 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.239 local terms energy: -162.651359 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -578.287869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494291 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.125 local terms energy: -156.176216 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.680998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998133 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.006 local terms energy: -152.059796 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -562.930853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377686 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.001 local terms energy: -155.861620 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.435 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -555.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365839 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.078 local terms energy: -150.460970 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -542.732978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084924 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.001 local terms energy: -149.568687 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.718 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: 175 Temperature: 1.300000 Total energy: -479.092359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350579 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.044 local terms energy: -140.262387 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 20.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -485.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856250 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -133.877 Base-Backbone interact. energy: 0.872 local terms energy: -118.451313 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -596.181303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354078 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.002 local terms energy: -160.655775 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -583.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593028 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.048 local terms energy: -158.085015 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.239820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481479 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.157 local terms energy: -158.012138 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.415 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.607542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036843 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.007 local terms energy: -162.939302 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.700 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -562.151032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553461 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.281116 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -563.759940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021549 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.544811 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.877 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -558.406465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617286 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.002 local terms energy: -149.324170 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -549.165706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.165706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636491 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.002 local terms energy: -154.080032 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.286 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -475.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.903850 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.010 local terms energy: -137.751126 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 20.716 (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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -468.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406080 (E_RNA) where: Base-Base interactions energy: -334.500 where: short stacking energy: -114.850 Base-Backbone interact. energy: 0.800 local terms energy: -141.706169 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.169650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287609 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.002 local terms energy: -175.984924 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.458426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485384 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.126 local terms energy: -161.793383 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.919722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156664 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.004 local terms energy: -161.760817 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.212 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -571.672317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101984 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.124 local terms energy: -159.824053 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.035 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -566.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477698 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.002 local terms energy: -151.490289 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.196 (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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.483237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738010 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.126 local terms energy: -155.620673 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -554.898236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165652 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.042 local terms energy: -154.833408 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -542.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035110 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.338231 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -476.215456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.215456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.413087 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.007 local terms energy: -131.597890 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 23.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -478.357325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.357325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.302558 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.550 local terms energy: -127.881086 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -599.338013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561748 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.000 local terms energy: -163.742846 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.894 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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -588.400304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656403 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -162.130 Base-Backbone interact. energy: 0.594 local terms energy: -157.105843 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -584.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303063 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.674626 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -573.149323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767130 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -156.833374 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.572 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -570.925920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165070 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.010 local terms energy: -156.122382 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -557.608744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096126 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.777560 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.781 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -557.941253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128535 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.009 local terms energy: -150.215181 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -552.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009861 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.043 local terms energy: -149.114587 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.305 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -479.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.922663 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.017 local terms energy: -126.634640 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 20.311 (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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.999048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.999048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461157 (E_RNA) where: Base-Base interactions energy: -356.197 where: short stacking energy: -128.484 Base-Backbone interact. energy: -1.066 local terms energy: -114.197562 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -599.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782223 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.000 local terms energy: -174.713064 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.248 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: 179 Temperature: 0.950000 Total energy: -587.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846646 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -156.378717 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -576.711248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003892 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.006 local terms energy: -159.735177 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.195 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368383 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.003 local terms energy: -148.068779 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.849 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: 179 Temperature: 1.100000 Total energy: -573.605786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987024 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.006 local terms energy: -150.727165 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -561.360457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172951 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.002 local terms energy: -149.091299 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.634 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.805285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998197 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.000 local terms energy: -156.553619 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -551.197928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501348 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.003 local terms energy: -148.580386 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -468.725959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.725959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.318977 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -151.016 Base-Backbone interact. energy: 0.822 local terms energy: -128.739941 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 25.593 (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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -465.398093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.398093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.388545 (E_RNA) where: Base-Base interactions energy: -344.812 where: short stacking energy: -122.572 Base-Backbone interact. energy: -1.534 local terms energy: -122.042011 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -592.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931956 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.004 local terms energy: -156.584038 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -602.327029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432034 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -171.375165 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -578.161399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498479 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.035 local terms energy: -154.522837 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.598 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.506192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580755 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.353098 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -570.592294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114715 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -161.154 Base-Backbone interact. energy: 0.906 local terms energy: -154.600801 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.564 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -543.328625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571093 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.038 local terms energy: -147.326095 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -550.995063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063432 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.011 local terms energy: -144.833847 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -45.571 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -547.496854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639527 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.003 local terms energy: -140.728002 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -45.812 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: 180 Temperature: 1.300000 Total energy: -471.878692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978919 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.635 local terms energy: -136.918348 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 28.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -479.744704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.744704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.590292 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -126.621 Base-Backbone interact. energy: 1.131 local terms energy: -122.273343 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -38.624 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -597.077803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269830 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.000 local terms energy: -163.363849 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -52.604 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -592.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034181 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.297509 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -52.420 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -579.353379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478469 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -151.961766 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.959 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -575.209298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376375 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.166 local terms energy: -147.340817 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.117 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: 181 Temperature: 1.100000 Total energy: -576.170753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391235 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -159.735 Base-Backbone interact. energy: 0.602 local terms energy: -163.301484 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -552.125746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549388 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.022 local terms energy: -155.546782 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.471 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -540.066538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490195 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.027 local terms energy: -151.797018 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -45.930 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -544.175622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759761 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.048 local terms energy: -135.919512 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -466.336261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749475 (E_RNA) where: Base-Base interactions energy: -353.549 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.422 local terms energy: -137.029149 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 24.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -477.889953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833081 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -121.167 Base-Backbone interact. energy: -1.118 local terms energy: -125.426897 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -594.829768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974228 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.737057 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.088 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.118905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212892 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.042 local terms energy: -161.534570 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.798 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -581.471220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609973 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -163.157511 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -563.884287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130674 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.011380 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -575.881487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349067 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.703619 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.507 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -556.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075585 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.122 local terms energy: -144.250506 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.045 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -551.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165651 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.215658 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -545.029450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.749584 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.003 local terms energy: -142.053495 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -479.424156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.424156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112436 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -132.998 Base-Backbone interact. energy: 2.528 local terms energy: -118.500215 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.688 (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: 182 Temperature: 1.350000 Total energy: -440.774685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.774685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.743731 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.036 local terms energy: -122.702884 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 24.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -597.624125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824518 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.003 local terms energy: -158.238154 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.839023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937729 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.000 local terms energy: -158.805002 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -585.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953223 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.002 local terms energy: -158.946235 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.612 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.987264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041401 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.042 local terms energy: -158.859341 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -552.120893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672801 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.289 local terms energy: -148.116930 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024058 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.003 local terms energy: -148.027570 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -563.512971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908315 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.001 local terms energy: -153.857950 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -548.250625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674131 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.001 local terms energy: -137.588133 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -500.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.168111 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.777 local terms energy: -146.533201 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.705 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -449.611845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.611845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167009 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.040 local terms energy: -134.711238 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 25.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -596.302368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528036 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -164.900421 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.919 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -586.480680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861167 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.215 local terms energy: -162.424094 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402858 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.244 local terms energy: -165.927272 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -51.249 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -582.136145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835766 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.003 local terms energy: -166.423813 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.825 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -565.338236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.596648 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.000 local terms energy: -159.010954 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -551.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278999 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.241 local terms energy: -142.748502 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -557.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846570 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.001 local terms energy: -146.029123 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.963 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -552.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987670 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.290 local terms energy: -143.433735 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -474.264879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.264879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316617 (E_RNA) where: Base-Base interactions energy: -364.165 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.056 local terms energy: -138.095411 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 28.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -469.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528141 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -133.838 Base-Backbone interact. energy: 0.388 local terms energy: -111.276509 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -41.195 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -597.019409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184842 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -164.081251 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.878 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -585.932378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186675 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.002 local terms energy: -156.382328 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.143 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.264114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326279 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.974081 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -50.647 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -581.036373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072092 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.164779 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.994845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190814 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.011 local terms energy: -156.587941 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -572.918451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363281 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.000 local terms energy: -154.019776 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.127 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -533.893489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927307 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.001 local terms energy: -141.444790 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.838 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -551.151158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300234 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.002 local terms energy: -140.097852 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -474.678826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.595505 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.006 local terms energy: -144.832785 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 30.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -480.931313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.355718 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -121.549 Base-Backbone interact. energy: 1.397 local terms energy: -132.505228 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -594.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916444 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.461949 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -591.567632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802845 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.326 local terms energy: -170.047656 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.671 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: 186 Temperature: 1.000000 Total energy: -585.416636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490713 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.004 local terms energy: -155.709933 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -52.439 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -579.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409583 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.000 local terms energy: -159.594751 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -567.799889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001359 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.006 local terms energy: -158.086398 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -580.137748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679052 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.238 local terms energy: -160.986009 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.821 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -563.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122335 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.001 local terms energy: -152.055364 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -546.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669152 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.001 local terms energy: -143.085088 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.626 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: 186 Temperature: 1.300000 Total energy: -479.741946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834023 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -129.387 Base-Backbone interact. energy: -2.001 local terms energy: -120.042312 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -33.421 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: 186 Temperature: 1.350000 Total energy: -445.834200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.834200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.552268 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.005 local terms energy: -124.844072 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 18.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -600.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060400 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.002 local terms energy: -173.062822 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -591.946810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072380 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.004 local terms energy: -161.418150 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -575.959730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297913 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.839121 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.833 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -566.786991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288363 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.003 local terms energy: -154.147182 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.343 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -574.272077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543950 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.009 local terms energy: -161.759437 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -53.183 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -559.995670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.995670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394907 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.002 local terms energy: -154.092943 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.195 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: 187 Temperature: 1.200000 Total energy: -539.466497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.466497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.898724 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.002 local terms energy: -141.349582 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -543.809156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445292 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.006 local terms energy: -145.163273 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.794 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -489.033266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782924 (E_RNA) where: Base-Base interactions energy: -347.248 where: short stacking energy: -128.734 Base-Backbone interact. energy: -1.325 local terms energy: -142.210321 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -464.521429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502010 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -130.339 Base-Backbone interact. energy: 0.270 local terms energy: -135.140860 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 21.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -589.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202882 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.007 local terms energy: -155.326316 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -593.969765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080286 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.009 local terms energy: -168.631295 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145302 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.122 local terms energy: -157.026389 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.137 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.933348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016786 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.409471 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -567.693373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781566 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.001 local terms energy: -161.564400 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -562.867834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675418 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.002 local terms energy: -151.744420 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.483 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -540.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.291225 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.125 local terms energy: -140.476899 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -47.428 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -541.968112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462294 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.001 local terms energy: -141.083774 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -461.091778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.091778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.926013 (E_RNA) where: Base-Base interactions energy: -348.649 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.042 local terms energy: -134.699947 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 20.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -467.189071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.902702 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -128.614 Base-Backbone interact. energy: -1.566 local terms energy: -118.052467 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -36.976 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -584.558654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734570 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.593 local terms energy: -162.370516 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -591.805693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950326 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.000 local terms energy: -165.523668 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.116785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368171 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.005 local terms energy: -168.000490 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.368 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -569.529837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.529837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700896 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.004 local terms energy: -149.618808 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.311 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -573.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410411 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.007 local terms energy: -151.531190 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.293 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -545.652174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977019 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.156 local terms energy: -146.309012 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -556.307637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178597 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.001 local terms energy: -154.645607 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.988 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -486.168828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528108 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.019 local terms energy: -138.727278 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 21.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -523.708568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000663 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.010 local terms energy: -143.363663 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.797 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -480.280725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991215 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -126.087 Base-Backbone interact. energy: 0.777 local terms energy: -126.319265 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -36.936 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -592.243713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618496 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.007 local terms energy: -169.992755 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.690 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -582.653900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118094 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -167.829 Base-Backbone interact. energy: 0.448 local terms energy: -153.292004 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -583.455415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868338 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.003 local terms energy: -159.409824 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -575.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122449 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.246 local terms energy: -152.115375 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.567 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: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -563.858482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204654 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.002 local terms energy: -154.091825 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.717 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.771126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274399 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.123 local terms energy: -143.512925 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -557.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416082 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.042 local terms energy: -152.623232 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -474.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184106 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.020 local terms energy: -134.309073 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 24.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -545.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715862 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.004 local terms energy: -139.030060 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -46.164 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.755034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.755034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.907710 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.548 local terms energy: -108.839055 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414179 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.001 local terms energy: -161.486873 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.301 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.304636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943227 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.001 local terms energy: -154.963535 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.453 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.744598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953782 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -169.933312 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.842558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096583 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.613535 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.314241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494318 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.001 local terms energy: -167.082114 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -561.145019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687027 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.018 local terms energy: -153.573102 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -542.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.004013 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.002 local terms energy: -140.887171 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -536.084269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216374 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.007 local terms energy: -139.082564 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -466.040897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302113 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.042 local terms energy: -125.953228 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 26.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -468.121220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340304 (E_RNA) where: Base-Base interactions energy: -346.643 where: short stacking energy: -127.931 Base-Backbone interact. energy: 4.745 local terms energy: -128.442454 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -590.019252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235278 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.123 local terms energy: -167.303798 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.969 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -598.744736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949456 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.000 local terms energy: -162.225228 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.576 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -583.452640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005885 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.837080 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686992 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.001 local terms energy: -157.363190 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.747 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: 192 Temperature: 1.100000 Total energy: -568.452571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.627994 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.587 local terms energy: -158.218902 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -561.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.887714 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.016 local terms energy: -145.732678 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.691 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -545.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467711 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.008 local terms energy: -146.118460 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.911 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -525.634753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558039 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.002 local terms energy: -138.843611 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -41.806 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -457.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790573 (E_RNA) where: Base-Base interactions energy: -350.740 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.040 local terms energy: -135.010499 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 28.081 (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: 192 Temperature: 1.350000 Total energy: -474.182452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.182452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.822987 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.367 local terms energy: -120.627563 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -37.013 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.440513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807776 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.002 local terms energy: -161.685581 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.196 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -587.937563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136760 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -157.773659 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.134 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -586.697265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891983 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.002 local terms energy: -161.935121 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.993700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133801 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.905246 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934441 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.363235 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -563.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707119 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -145.340838 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.506 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -562.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525353 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.010 local terms energy: -154.575245 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.764 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -527.872184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519501 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.046 local terms energy: -148.414507 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -459.924982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321129 (E_RNA) where: Base-Base interactions energy: -348.457 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.009 local terms energy: -135.855129 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 24.396 (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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -445.549095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.763549 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.854 local terms energy: -100.162805 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 4.214 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -595.204317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639064 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -169.810384 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -587.131084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311268 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.000 local terms energy: -161.033729 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -577.812411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182552 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.281 local terms energy: -156.914490 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.427 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.654850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091841 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.041 local terms energy: -167.161772 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.337 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -571.575648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854250 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.001 local terms energy: -153.073512 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -559.247667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.461201 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.003 local terms energy: -153.130154 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -565.158417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963286 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.133 local terms energy: -161.225540 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -510.991826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.991826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783314 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.003 local terms energy: -137.223383 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -484.482647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.269956 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.076 local terms energy: -138.750061 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -457.403310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.403310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.909085 (E_RNA) where: Base-Base interactions energy: -345.491 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.034 local terms energy: -135.611749 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 22.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859898 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.001 local terms energy: -165.201734 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -591.221714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325134 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.012 local terms energy: -171.852540 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -582.949784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504483 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.003 local terms energy: -161.607926 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.790 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922118 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.010 local terms energy: -166.583250 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -576.794706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493906 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.853316 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -48.660 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -573.049220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390110 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.000 local terms energy: -159.573123 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -563.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331387 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.002 local terms energy: -148.758279 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -518.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290855 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.025 local terms energy: -143.127042 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -477.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.143327 (E_RNA) where: Base-Base interactions energy: -347.482 where: short stacking energy: -126.232 Base-Backbone interact. energy: 1.358 local terms energy: -134.019479 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -470.614721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.736192 (E_RNA) where: Base-Base interactions energy: -366.548 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.006 local terms energy: -125.301567 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 20.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -595.632287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735535 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.788168 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.672 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.179512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309008 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.007 local terms energy: -172.563907 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -51.756 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: 196 Temperature: 1.000000 Total energy: -587.373750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629759 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.003 local terms energy: -156.995682 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.639 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -566.734340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032410 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.002 local terms energy: -154.216079 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.838 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -559.008762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244532 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.289 local terms energy: -148.108268 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.342 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -567.429114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488186 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.148111 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -557.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121863 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.281 local terms energy: -148.351452 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -514.768134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086980 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.165 local terms energy: -139.644264 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -443.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752860 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.015 local terms energy: -114.892366 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 25.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -463.439656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.034263 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.241 local terms energy: -128.479091 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.595 (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: 197 Temperature: 0.900000 Total energy: -595.112311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179317 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -167.005568 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.448 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337734 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.003 local terms energy: -162.464675 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.335 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -583.313024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546926 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -154.307458 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590907 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.003 local terms energy: -156.727095 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -559.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453984 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.413 local terms energy: -155.588911 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.513934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403996 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -157.232551 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -554.265494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.265494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731104 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.002 local terms energy: -149.596613 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -525.301919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.301919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545385 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -150.704 Base-Backbone interact. energy: 1.439 local terms energy: -125.605180 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -444.393421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.393421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112879 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.112 local terms energy: -115.897127 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 20.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -471.124258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.124258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.068483 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -129.828 Base-Backbone interact. energy: 1.789 local terms energy: -119.073143 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.627151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859927 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.005 local terms energy: -162.707887 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -583.919073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085878 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.002 local terms energy: -163.844479 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.764 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -586.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175573 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.002 local terms energy: -161.025119 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.243 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -580.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013123 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.001 local terms energy: -158.357105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -567.845026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224479 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.824543 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.810 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -556.534937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690464 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.239 local terms energy: -143.936327 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -44.262 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -544.317031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528406 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.008 local terms energy: -133.588696 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -517.686830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.686830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.615426 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.022 local terms energy: -135.818874 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -487.791977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083970 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.825 local terms energy: -123.142707 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -33.695 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -433.144051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.144051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.169813 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.257 local terms energy: -119.215203 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 24.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -592.182044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279240 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.481481 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.916 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -585.581097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862792 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.000 local terms energy: -156.492284 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -570.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635900 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.002 local terms energy: -159.018769 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.068 (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: 199 Temperature: 1.050000 Total energy: -579.027063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498087 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.213 local terms energy: -161.965476 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.420 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -570.850992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104956 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.005 local terms energy: -152.123004 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.413 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -560.783146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068318 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.040 local terms energy: -147.689020 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.528 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: 199 Temperature: 1.200000 Total energy: -555.270177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736249 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.014 local terms energy: -152.865390 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -518.068497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.068497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.099152 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.024 local terms energy: -130.956988 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -492.217058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.698190 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.264 local terms energy: -132.837885 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -36.853 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -457.463484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.463484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694477 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.010 local terms energy: -124.412663 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 19.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487357 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.002 local terms energy: -164.681468 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -580.832974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965157 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.730226 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -594.703952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721572 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.093568 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -560.328151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449566 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.020 local terms energy: -150.694940 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -47.634 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -556.913907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387806 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.159 local terms energy: -147.998016 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.765169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903268 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.006 local terms energy: -149.081664 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.564 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -545.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.263085 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.001 local terms energy: -136.437264 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.226 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -531.467031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441143 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.151 local terms energy: -149.705200 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -482.468908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.468908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697055 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.007 local terms energy: -138.255656 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 23.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -474.066025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.066025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793081 (E_RNA) where: Base-Base interactions energy: -362.392 where: short stacking energy: -130.441 Base-Backbone interact. energy: 1.812 local terms energy: -116.222965 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -595.619470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645415 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.003 local terms energy: -162.242743 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.650 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671096 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.002 local terms energy: -164.721753 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.188123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490257 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.000 local terms energy: -158.476913 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.182234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536633 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.243 local terms energy: -160.905403 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -568.701918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120851 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.017 local terms energy: -153.069616 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -562.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322146 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.001 local terms energy: -148.555044 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.256 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -560.153206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282518 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.000 local terms energy: -148.777498 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.840 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: 201 Temperature: 1.250000 Total energy: -543.038294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149032 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -143.988 Base-Backbone interact. energy: 4.493 local terms energy: -155.742240 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -479.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060338 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.006 local terms energy: -142.951452 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 23.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -486.584972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559254 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.725 local terms energy: -130.066447 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.522 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.027790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408524 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.002 local terms energy: -166.851186 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.246007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395300 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.829285 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.990 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -568.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483175 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.126 local terms energy: -153.306357 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.041 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -572.106667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411559 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.005 local terms energy: -152.496224 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -563.300605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855365 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -158.905 Base-Backbone interact. energy: 1.460 local terms energy: -147.832784 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.048 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -555.402177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545753 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.001 local terms energy: -145.539926 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -545.048000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494172 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -157.511 Base-Backbone interact. energy: 2.704 local terms energy: -140.397689 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -539.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065369 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.002 local terms energy: -149.795824 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.526 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -474.096660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.096660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.094656 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -129.561 Base-Backbone interact. energy: 0.595 local terms energy: -122.733699 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -466.324213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.324213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480583 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.056 local terms energy: -131.737298 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 21.156 (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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -590.541735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880196 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -160.996857 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -597.152612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413068 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.211 local terms energy: -175.827168 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.317772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726341 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -161.072359 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -572.725472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115658 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -149.835125 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -556.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460595 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.042 local terms energy: -153.780254 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -555.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684531 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.089 local terms energy: -144.307214 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.897 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -548.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816021 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.561390 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -550.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152507 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.290 local terms energy: -144.071189 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -50.401 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -462.873458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.873458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918016 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.495 local terms energy: -124.296987 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -438.932088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.932088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848235 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.679 local terms energy: -129.282530 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 24.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.146044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503996 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.007 local terms energy: -161.960605 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.457 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -589.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224730 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.125 local terms energy: -159.447072 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -585.095873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287613 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -157.909933 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -572.977755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503579 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.042 local terms energy: -155.728111 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.514 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -557.592548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313763 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.045 local terms energy: -154.064700 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -554.773998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375231 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.123 local terms energy: -153.771742 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -558.598737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040950 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.003 local terms energy: -144.537200 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -551.176667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459558 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.002 local terms energy: -139.139863 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -49.271 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -469.648138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.648138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992378 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.701 local terms energy: -141.727922 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -463.298240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380551 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.179 local terms energy: -127.297620 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 23.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.402031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640858 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.000 local terms energy: -166.723875 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.731 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920435 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.005 local terms energy: -164.034218 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.013 (S_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: 205 Temperature: 1.000000 Total energy: -582.379556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712762 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.020 local terms energy: -159.851707 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -565.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974168 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.012 local terms energy: -153.228417 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -47.685 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -571.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425912 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.002 local terms energy: -165.970053 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.774 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.560609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827616 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.576 local terms energy: -135.826925 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -567.160526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287846 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.028 local terms energy: -153.905584 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.894 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -541.938409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071721 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.127 local terms energy: -148.007016 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -485.943723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.943723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.087013 (E_RNA) where: Base-Base interactions energy: -346.513 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.550 local terms energy: -141.024367 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -39.957 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -462.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713833 (E_RNA) where: Base-Base interactions energy: -350.546 where: short stacking energy: -136.089 Base-Backbone interact. energy: 0.573 local terms energy: -136.202963 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 20.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218957 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.709136 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331902 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.000 local terms energy: -164.246253 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.948440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283122 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.003 local terms energy: -152.743895 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.335 (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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -576.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796448 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.588011 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.473 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -562.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029511 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.003 local terms energy: -152.160658 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -562.679738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077385 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.575 local terms energy: -149.449829 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -568.389945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635978 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.009 local terms energy: -150.962169 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.082 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: 206 Temperature: 1.250000 Total energy: -539.547428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063306 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.291 local terms energy: -143.622053 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -464.503784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.503784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291333 (E_RNA) where: Base-Base interactions energy: -349.360 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.271 local terms energy: -136.660020 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 21.788 (S_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: 206 Temperature: 1.350000 Total energy: -488.437712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.710675 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -130.489 Base-Backbone interact. energy: 2.337 local terms energy: -129.197409 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -37.330 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.066783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.214200 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -169.134444 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -588.598183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840148 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.004 local terms energy: -157.473152 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -578.373828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121981 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.654783 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.608 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -573.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810588 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.052 local terms energy: -152.776566 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -567.812391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031762 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.140 local terms energy: -153.496858 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -568.403217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911876 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -150.979810 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -562.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983605 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.000 local terms energy: -153.971362 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.679 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -524.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660476 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.175 local terms energy: -141.010150 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -473.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552696 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.285 local terms energy: -138.810207 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 23.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -461.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.343051 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -128.263 Base-Backbone interact. energy: 3.735 local terms energy: -119.680205 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.368 (S_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: 208 Temperature: 0.900000 Total energy: -594.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757628 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.005 local terms energy: -167.995290 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -594.355489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405251 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.280 local terms energy: -170.580313 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.413 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -579.156153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504031 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.261080 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.545 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -571.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491711 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.600048 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.023950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368672 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -159.551 Base-Backbone interact. energy: 0.362 local terms energy: -159.994295 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.858 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -560.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088369 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.001 local terms energy: -149.508177 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.720 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -544.397306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715473 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.020 local terms energy: -133.856371 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -557.119222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469797 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.002 local terms energy: -146.168304 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -477.652373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.652373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.423496 (E_RNA) where: Base-Base interactions energy: -352.413 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.694 local terms energy: -130.315880 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -461.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.595507 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.186 local terms energy: -123.450935 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 20.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -600.598615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923204 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -171.369442 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.772 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -589.966513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275525 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.002 local terms energy: -164.575704 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -52.276 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -579.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530260 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.015 local terms energy: -156.302870 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.114 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594148 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.002 local terms energy: -153.261393 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -566.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288241 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.002 local terms energy: -157.047736 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.083759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545052 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.001 local terms energy: -148.626955 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.252 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -547.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835179 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.005 local terms energy: -139.027864 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.393 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -546.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452861 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.002 local terms energy: -146.376679 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -482.229836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381503 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.711 local terms energy: -116.413321 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -447.930334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.930334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306709 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.796 local terms energy: -124.588072 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 23.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -607.500476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.500476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539625 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.001 local terms energy: -169.151035 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -584.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321321 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.027 local terms energy: -171.156414 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -51.662 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -584.174661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479670 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.628307 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.088 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -572.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635764 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.001 local terms energy: -161.227667 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.438 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -564.658177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797847 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.007 local terms energy: -156.646261 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -570.881880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413162 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.314 local terms energy: -150.705013 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -563.379095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.379095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826694 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.011 local terms energy: -160.160634 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -554.345296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898390 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.000 local terms energy: -146.665156 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -485.122516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214292 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.492 local terms energy: -133.573955 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 2.092 (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: 210 Temperature: 1.350000 Total energy: -453.777615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.777615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430106 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.002 local terms energy: -133.640112 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 20.652 (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: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.907374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218478 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.006 local terms energy: -166.552833 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -586.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295047 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.002 local terms energy: -158.813779 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -583.420485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742912 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.000 local terms energy: -162.186903 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.422 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -578.760542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913427 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.098603 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -572.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021633 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.001 local terms energy: -154.216574 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -558.213110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527005 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.598216 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -549.707481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997738 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.010 local terms energy: -152.574993 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850430 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.003 local terms energy: -142.804054 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -456.476780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.476780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641130 (E_RNA) where: Base-Base interactions energy: -339.872 where: short stacking energy: -119.394 Base-Backbone interact. energy: 6.107 local terms energy: -123.875800 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -460.884270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407648 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.099 local terms energy: -127.969166 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 22.523 (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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -592.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440116 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.014 local terms energy: -163.734698 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -52.752 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -585.680822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985033 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.009 local terms energy: -157.801863 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.373 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -590.331417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.331417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576715 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.045 local terms energy: -160.733915 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -576.478457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683991 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.001 local terms energy: -153.803411 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -570.344571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787144 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.041 local terms energy: -158.771819 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.848 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: 212 Temperature: 1.150000 Total energy: -563.551871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870172 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.001 local terms energy: -161.277192 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.635 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -553.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791882 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.006 local terms energy: -146.850474 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -559.851141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030691 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.001 local terms energy: -146.654676 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -470.272502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.272502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848739 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.083 local terms energy: -137.353284 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 22.576 (S_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: 212 Temperature: 1.350000 Total energy: -478.725007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173981 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.109 local terms energy: -117.699837 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.695884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095095 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.004 local terms energy: -163.606694 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.442 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: 213 Temperature: 0.950000 Total energy: -586.220955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266998 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.001 local terms energy: -160.811706 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -574.868420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239498 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.748288 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -575.073707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.425757 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.004 local terms energy: -154.294954 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -51.624 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -572.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699828 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.123 local terms energy: -149.327434 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -555.782639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074187 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.002 local terms energy: -138.741927 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -537.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800539 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.001 local terms energy: -136.454425 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -546.365172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760145 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -154.467 Base-Backbone interact. energy: 0.053 local terms energy: -142.368175 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -50.410 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -472.910427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.910427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.657881 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -140.387 Base-Backbone interact. energy: 0.113 local terms energy: -136.378114 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -476.798339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.798339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.456572 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.240 local terms energy: -127.289222 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -593.478828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555374 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.043 local terms energy: -158.607759 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.610 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: 214 Temperature: 0.950000 Total energy: -598.080425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179926 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.003 local terms energy: -167.728424 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -582.279766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424572 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.001 local terms energy: -159.019868 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.787 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -571.501056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626118 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.003 local terms energy: -155.973909 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.893 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: 214 Temperature: 1.100000 Total energy: -572.910656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959633 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.001 local terms energy: -148.634086 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -548.038124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406169 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.004 local terms energy: -143.203435 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -561.701684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925112 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -150.370 Base-Backbone interact. energy: 0.506 local terms energy: -148.637500 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -545.892111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504858 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.003 local terms energy: -144.274076 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -45.042 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -476.402764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.402764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909929 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.094 local terms energy: -128.550140 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.924 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -455.567107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.567107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317637 (E_RNA) where: Base-Base interactions energy: -355.411 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.217 local terms energy: -125.689133 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 25.751 (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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -599.445281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725094 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -163.615 Base-Backbone interact. energy: 0.083 local terms energy: -169.348427 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -589.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872710 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.905 local terms energy: -159.456605 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.291 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: 215 Temperature: 1.000000 Total energy: -587.652750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508644 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.023 local terms energy: -154.466760 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -573.793971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928267 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.043 local terms energy: -154.414301 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -573.060648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161250 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -155.183811 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.534828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825770 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.587 local terms energy: -162.003380 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -535.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592235 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.001 local terms energy: -133.313960 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -541.480684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119016 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.065 local terms energy: -142.549834 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -473.133860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.266036 (E_RNA) where: Base-Base interactions energy: -344.471 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.794 local terms energy: -130.000694 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -434.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.306558 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.263 local terms energy: -132.050334 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 20.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.862497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154564 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.001 local terms energy: -170.444257 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -586.382204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600480 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.000 local terms energy: -166.465276 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.706 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -581.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201206 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.002 local terms energy: -157.945163 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.087 (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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -576.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438758 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -150.796545 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.625 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: 216 Temperature: 1.100000 Total energy: -563.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291832 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.004 local terms energy: -155.762529 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.540 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -566.239006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364552 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.769538 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.692876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949467 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.006 local terms energy: -155.724701 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.991 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -540.204321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597126 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.081 local terms energy: -143.689110 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.056 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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -475.108517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232399 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.156 local terms energy: -140.224243 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 21.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -458.755756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711872 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -123.628 Base-Backbone interact. energy: 6.035 local terms energy: -116.395477 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -591.870976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164831 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.122 local terms energy: -164.111291 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -590.896133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957145 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.001 local terms energy: -162.266220 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.028 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.393278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601282 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.006 local terms energy: -163.927566 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -571.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894708 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.003 local terms energy: -151.947698 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113438 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.496558 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.060 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -552.407606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782613 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.001 local terms energy: -143.995850 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.901 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: 217 Temperature: 1.200000 Total energy: -560.254143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627220 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.003 local terms energy: -149.511995 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.132 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -533.386603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564717 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.006 local terms energy: -119.849029 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -47.723 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -472.233790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047023 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.107 local terms energy: -140.950565 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 19.813 (S_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: 217 Temperature: 1.350000 Total energy: -450.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.428668 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.776 local terms energy: -109.429949 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -599.662362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904592 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.009 local terms energy: -166.307168 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.846128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.135545 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.006 local terms energy: -164.947878 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -577.399165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541426 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.001 local terms energy: -161.630783 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -52.136 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.423251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764117 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.004 local terms energy: -153.690420 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -571.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439730 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.563590 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -554.733132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.733132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072338 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.001 local terms energy: -154.454979 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -559.613465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045185 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.034495 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -544.688436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309017 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.239 local terms energy: -140.522057 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.540 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -466.023729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.023729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.187767 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.168 local terms energy: -131.024500 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -461.242104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.242104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352211 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.335 local terms energy: -130.343715 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 24.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -591.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494221 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.000 local terms energy: -159.935103 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.695 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -573.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953711 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.597977 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -582.066827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206342 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -151.964526 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.263800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481979 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.003 local terms energy: -155.137487 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.700 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -562.325106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909411 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -149.994412 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.745 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -558.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.169166 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.910 local terms energy: -144.049077 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.015 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -551.054251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276333 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.005 local terms energy: -137.496396 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.855 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -540.793166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374988 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.003 local terms energy: -139.305987 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.086 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.532141 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.012 local terms energy: -122.227749 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.208 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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -464.090781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.090781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841399 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.062 local terms energy: -121.510841 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -589.462928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613647 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.001 local terms energy: -156.943955 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -586.183884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801943 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -162.380 Base-Backbone interact. energy: 0.370 local terms energy: -166.097221 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.581 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -580.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374487 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.041 local terms energy: -154.759387 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.694 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -576.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982281 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.680287 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.654 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -569.478359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847024 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.933207 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -557.260837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927131 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.123 local terms energy: -138.677500 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.580 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -541.371258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396961 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.001 local terms energy: -147.330590 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 1.026 (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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -549.160146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386441 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.002 local terms energy: -140.031508 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -466.062712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205469 (E_RNA) where: Base-Base interactions energy: -352.678 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.003 local terms energy: -131.712282 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 18.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -453.548648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.548648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.067009 (E_RNA) where: Base-Base interactions energy: -333.934 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.133 local terms energy: -120.000000 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.902550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.004566 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.002 local terms energy: -162.831583 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -587.976313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307523 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.012 local terms energy: -157.470092 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.746 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -582.118295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426779 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.003 local terms energy: -163.093252 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.525089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773487 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.000 local terms energy: -156.952158 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.458 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -567.202976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368860 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.002 local terms energy: -152.807385 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -556.690122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990577 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.239 local terms energy: -149.871561 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -561.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850857 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.001 local terms energy: -146.448111 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -542.409357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775003 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -143.027312 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.259 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: 221 Temperature: 1.300000 Total energy: -473.792088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.294067 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.176 local terms energy: -128.843533 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 22.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -474.169778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.611212 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -134.290 Base-Backbone interact. energy: 2.565 local terms energy: -128.467239 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -591.409618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687762 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.002 local terms energy: -159.396374 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -581.673817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776055 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.002 local terms energy: -161.741926 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -583.131998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448687 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.293 local terms energy: -151.462322 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -573.852550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209890 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.449384 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -567.977579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316556 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.290 local terms energy: -154.605541 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -561.014597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208242 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.001 local terms energy: -154.875235 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -545.483032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627258 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.008 local terms energy: -141.053194 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -548.116721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612767 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.579052 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -487.492509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.492509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592630 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -134.390 Base-Backbone interact. energy: 2.081 local terms energy: -130.327634 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -477.237504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567737 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.020 local terms energy: -136.592298 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 22.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -596.881232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.076113 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.123 local terms energy: -165.756870 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.194 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235215 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.002 local terms energy: -168.126207 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -49.574 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -580.740978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038980 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.001 local terms energy: -162.761295 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.637 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: 223 Temperature: 1.050000 Total energy: -568.386296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835035 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.000 local terms energy: -158.865722 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.106 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -570.657410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942416 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.299 local terms energy: -155.430382 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.530 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -565.386596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.386596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790543 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.002 local terms energy: -154.829513 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -553.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653263 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.001 local terms energy: -146.197536 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -539.677307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778201 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.002 local terms energy: -131.088571 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -46.802 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -477.634220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.199747 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.735 local terms energy: -131.251116 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -35.766 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -480.659694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220280 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.167 local terms energy: -133.010754 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 23.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.757109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900994 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -167.920831 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -49.599 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -590.654054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810306 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.000 local terms energy: -159.740866 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -576.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234899 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.001 local terms energy: -159.507582 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.350 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.729546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950232 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.399988 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -571.016023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162223 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.003 local terms energy: -157.634385 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.146 (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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -559.510969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707921 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.009 local terms energy: -147.480464 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -553.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095828 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.361 local terms energy: -150.162172 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -46.199 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: 224 Temperature: 1.250000 Total energy: -543.911583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219921 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.000 local terms energy: -143.159868 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -473.784780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805699 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.004 local terms energy: -134.147259 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 21.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -450.161132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.161132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566891 (E_RNA) where: Base-Base interactions energy: -329.974 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.712 local terms energy: -121.880852 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -35.091 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.581918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800667 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.000 local terms energy: -165.939852 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -595.078146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183754 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.004 local terms energy: -164.840231 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.976 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -588.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084866 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -168.489 Base-Backbone interact. energy: 0.108 local terms energy: -162.488135 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.373 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -573.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919258 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.004 local terms energy: -152.582691 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.929 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.587830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770535 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -159.815 Base-Backbone interact. energy: 1.472 local terms energy: -150.426958 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.248931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508315 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.001 local terms energy: -156.017747 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -549.620558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047738 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.019 local terms energy: -148.419150 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -480.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196624 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.159 local terms energy: -135.761248 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 21.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -522.444976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354868 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.041 local terms energy: -129.502567 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -473.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852659 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -120.785 Base-Backbone interact. energy: 1.242 local terms energy: -116.848001 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -592.566172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732794 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.219 local terms energy: -165.514281 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -588.258441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563148 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.240 local terms energy: -170.039654 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -582.268057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437229 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.244348 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.189 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.673438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956071 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.002 local terms energy: -160.204173 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.885453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489441 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.102 local terms energy: -154.613281 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.042 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -554.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080411 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.165 local terms energy: -149.318199 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -545.159188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.452090 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.002 local terms energy: -148.500534 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -475.627068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648507 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.022 local terms energy: -139.584935 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 20.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -544.037320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658459 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.007 local terms energy: -153.101608 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -433.249347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.249347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.975071 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -120.638 Base-Backbone interact. energy: 0.056 local terms energy: -99.505469 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 3.726 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -589.349442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826846 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -158.889912 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.005 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -585.715563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171051 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.002 local terms energy: -161.912273 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -578.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063895 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.002 local terms energy: -156.724144 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.503 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388318 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.001 local terms energy: -154.773146 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -575.369502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713577 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.174759 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.576528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847121 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.300124 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -548.237209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443510 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.002 local terms energy: -145.615376 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -524.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.178369 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.013 local terms energy: -133.274559 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -47.508 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -449.572373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.572373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982974 (E_RNA) where: Base-Base interactions energy: -343.365 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.000 local terms energy: -133.469512 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 26.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -444.229299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.229299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.396996 (E_RNA) where: Base-Base interactions energy: -332.111 where: short stacking energy: -121.978 Base-Backbone interact. energy: 0.884 local terms energy: -122.170056 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 9.168 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -594.526046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564180 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.003 local terms energy: -158.238087 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.459587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568026 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.174 local terms energy: -164.594510 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.881 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -588.751973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168247 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -164.330756 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.557 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -570.039852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648659 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.289 local terms energy: -160.451853 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.066 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -567.526402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310883 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.044 local terms energy: -153.672112 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.179 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -572.270058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557446 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.002 local terms energy: -163.347040 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.615 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -551.075808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600732 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.018 local terms energy: -154.843597 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.301 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -538.137249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974070 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.002 local terms energy: -144.270849 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -474.773781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.773781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929326 (E_RNA) where: Base-Base interactions energy: -344.069 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.449 local terms energy: -132.410978 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.059 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -432.719773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.719773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.242507 (E_RNA) where: Base-Base interactions energy: -343.057 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.763 local terms energy: -113.536357 where: bonds (distance) C4'-P energy: -7.152 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 24.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -603.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813054 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -173.402993 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -51.233 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -584.685297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770933 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.011 local terms energy: -160.857608 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -580.115734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.341085 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.000 local terms energy: -166.851962 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.429 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -581.479587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522967 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.000 local terms energy: -156.669609 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.248815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506330 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.003 local terms energy: -155.444261 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.808 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -553.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743226 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.004 local terms energy: -152.504459 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.024 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -551.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430823 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.002 local terms energy: -149.485493 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.350 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -537.422131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778654 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.017 local terms energy: -141.034348 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -470.491185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.491185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048913 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -126.682 Base-Backbone interact. energy: 1.276 local terms energy: -123.388651 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.316 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -435.259731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.259731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.578947 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.040 local terms energy: -119.274900 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 28.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -593.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.870367 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.177291 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.604 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: 230 Temperature: 0.950000 Total energy: -585.750153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181988 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.000 local terms energy: -164.812618 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.530 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.926870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229369 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.003 local terms energy: -161.429458 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -568.878240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423808 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.001 local terms energy: -153.731040 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.652 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -566.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898740 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.010 local terms energy: -159.588483 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -46.318 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -553.176350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338804 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.619 local terms energy: -156.695300 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.197 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -543.237118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.237118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749614 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.001 local terms energy: -144.015911 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.234 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -553.475652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673360 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.588 local terms energy: -152.221308 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.743 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -467.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523899 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -125.388 Base-Backbone interact. energy: 2.807 local terms energy: -129.953134 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -438.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.628889 (E_RNA) where: Base-Base interactions energy: -342.415 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.065 local terms energy: -121.115590 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 23.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -597.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335247 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.002 local terms energy: -162.765768 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -598.571878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.610437 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.003 local terms energy: -167.683516 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -580.200089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372960 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.198141 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -573.548789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969653 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.001 local terms energy: -157.207376 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -566.214961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545010 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.016 local terms energy: -154.406748 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.049 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -560.995946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182532 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.001 local terms energy: -142.743280 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -552.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010426 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.002 local terms energy: -146.016317 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -483.473244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515350 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -139.732 Base-Backbone interact. energy: 1.981 local terms energy: -119.594390 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -542.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219373 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.001 local terms energy: -136.459803 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -436.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.493820 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.023 local terms energy: -128.816526 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 31.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -594.347628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434132 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.032 local terms energy: -164.175420 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.202 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -594.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205270 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.017 local terms energy: -169.639146 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.486 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.580037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735489 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.000 local terms energy: -161.620257 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.865 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -569.734364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888354 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.002 local terms energy: -145.888497 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.154 (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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -561.130395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588067 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.002 local terms energy: -152.680668 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.056 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -566.943359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173547 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.009 local terms energy: -143.939961 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -559.092626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717876 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.022 local terms energy: -147.030515 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.961 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -472.655591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.655591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.468250 (E_RNA) where: Base-Base interactions energy: -350.972 where: short stacking energy: -123.288 Base-Backbone interact. energy: 0.876 local terms energy: -124.372145 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -533.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812180 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.041 local terms energy: -143.448960 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -470.614862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875399 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.442 local terms energy: -139.123092 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 20.261 (S_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: 233 Temperature: 0.900000 Total energy: -598.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187579 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -165.100 Base-Backbone interact. energy: 1.613 local terms energy: -165.098108 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -590.065627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.065627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362221 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.489 local terms energy: -162.379141 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.716140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252069 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.156 local terms energy: -162.754617 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -575.786809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182654 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.336360 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -553.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973511 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.001 local terms energy: -141.203789 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -564.902923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324919 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.336 local terms energy: -159.188071 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.343 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -565.523259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133900 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.281 local terms energy: -153.712824 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.403 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -541.380900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680985 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.002 local terms energy: -137.304748 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -469.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331497 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.497 local terms energy: -122.436493 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -31.432 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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -474.718122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.362325 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.432 local terms energy: -134.235403 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 18.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -587.413888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514966 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.000 local terms energy: -159.916750 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663214 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.004 local terms energy: -169.789682 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.950919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467319 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.413 local terms energy: -167.240610 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.942 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -577.547852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963162 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.002 local terms energy: -153.457683 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.415 (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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -556.877580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002920 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.001 local terms energy: -152.201888 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -560.417529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680939 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.042 local terms energy: -153.296939 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -550.889175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119013 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.002 local terms energy: -140.230524 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -546.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438544 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.044 local terms energy: -147.253940 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.783 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -498.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980895 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -141.443 Base-Backbone interact. energy: 4.196 local terms energy: -122.941783 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -39.063 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -463.219822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904858 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.072 local terms energy: -136.266774 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 23.685 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -600.748492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086284 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.000 local terms energy: -168.507910 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -592.636862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818039 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.122 local terms energy: -162.729992 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -574.047466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298518 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.090 local terms energy: -155.455839 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -582.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698204 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.002 local terms energy: -152.947667 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -52.121 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -562.919936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410190 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.046 local terms energy: -161.039205 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.496 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -550.186670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879145 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.007 local terms energy: -150.126977 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -50.328 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -562.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589078 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.166 local terms energy: -145.274953 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.291 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -557.113514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914331 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.000 local terms energy: -151.568683 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -484.732438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579353 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.984 local terms energy: -123.895611 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -441.720726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.720726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.674425 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.193 local terms energy: -132.799277 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 20.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -595.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987735 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.280 local terms energy: -169.736988 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.821029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066526 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -155.197964 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -576.257350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621686 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.002 local terms energy: -159.113546 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -563.427364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482364 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.036 local terms energy: -149.893134 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.998 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -566.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049585 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.914687 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.110 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: 236 Temperature: 1.150000 Total energy: -561.052772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352885 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.039 local terms energy: -145.368520 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -559.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093538 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.009 local terms energy: -156.910895 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.050 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -552.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906041 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.001 local terms energy: -147.551050 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -45.932 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -481.548430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.548430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839240 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -132.614 Base-Backbone interact. energy: 2.289 local terms energy: -127.911412 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -473.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113238 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -143.292 Base-Backbone interact. energy: 0.208 local terms energy: -138.703353 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 24.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -594.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884540 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.000 local terms energy: -167.085374 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.261 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -589.917849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096291 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.041 local terms energy: -167.189179 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.628 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: 237 Temperature: 1.000000 Total energy: -584.066931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119791 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -166.070 Base-Backbone interact. energy: 1.162 local terms energy: -155.503666 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -571.744034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884856 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.002 local terms energy: -157.033535 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -558.385571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685109 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -152.990 Base-Backbone interact. energy: 0.751 local terms energy: -148.457579 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -560.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820274 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.001 local terms energy: -152.577529 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.736 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -557.942609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043316 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.011 local terms energy: -147.404748 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -554.268059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718912 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.002 local terms energy: -147.429248 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -486.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.522026 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.380 local terms energy: -125.771221 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.390 (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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -478.461542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.274582 (E_RNA) where: Base-Base interactions energy: -365.255 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.016 local terms energy: -136.072382 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 22.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.393251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550596 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.004 local terms energy: -169.249087 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -594.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583544 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.002 local terms energy: -164.041209 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -572.896620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194065 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.000 local terms energy: -154.094728 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -573.344841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515679 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.001 local terms energy: -160.875574 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -561.570671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977320 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.010 local terms energy: -157.397189 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.075309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334894 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.829 local terms energy: -158.012101 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.945 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636606 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.024 local terms energy: -149.711512 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -541.513211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083747 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.002 local terms energy: -142.824931 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -471.696937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039284 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -139.291 Base-Backbone interact. energy: 0.198 local terms energy: -141.741146 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 18.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -480.260605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.260605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.390048 (E_RNA) where: Base-Base interactions energy: -348.611 where: short stacking energy: -128.501 Base-Backbone interact. energy: 1.492 local terms energy: -134.271866 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.129 (S_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: 239 Temperature: 0.900000 Total energy: -598.502385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666057 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.123 local terms energy: -164.549018 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.683546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994972 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.285250 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -574.862921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915742 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.002 local terms energy: -160.291859 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -567.002986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870057 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.007 local terms energy: -158.895204 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -575.463761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969956 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.472527 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -549.267390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674872 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.003 local terms energy: -141.236208 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -555.050479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428009 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.000 local terms energy: -148.732661 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -550.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593374 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.468 local terms energy: -134.368360 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -468.092870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075391 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.021 local terms energy: -120.428264 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 19.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -471.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080391 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -128.883 Base-Backbone interact. energy: 1.040 local terms energy: -112.621261 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.620666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683200 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.160481 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289828 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.178918 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.670 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: 240 Temperature: 1.000000 Total energy: -581.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907998 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -159.150888 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -567.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729014 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.017 local terms energy: -166.632834 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.346339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495749 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.005 local terms energy: -152.138976 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.633 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -563.418270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717910 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.012 local terms energy: -140.569493 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -556.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033725 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.002 local terms energy: -145.405866 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -542.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085222 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.000 local terms energy: -139.415984 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -486.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683732 (E_RNA) where: Base-Base interactions energy: -364.447 where: short stacking energy: -131.986 Base-Backbone interact. energy: 0.248 local terms energy: -123.485087 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -36.897 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: 240 Temperature: 1.350000 Total energy: -470.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207231 (E_RNA) where: Base-Base interactions energy: -354.332 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.004 local terms energy: -138.871152 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 22.260 (S_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: 241 Temperature: 0.900000 Total energy: -592.501515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718822 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.729977 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -598.425178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484224 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.303293 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.321 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -585.329921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667899 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.188778 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.387 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -583.228488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720472 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.133 local terms energy: -167.821033 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -576.911012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131473 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.001 local terms energy: -154.211409 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -562.690384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822134 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -147.353296 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -50.625 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -554.405892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769423 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.001 local terms energy: -153.430389 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -550.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869600 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.041 local terms energy: -150.045160 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -495.395782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099760 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -138.435 Base-Backbone interact. energy: 0.645 local terms energy: -129.524030 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -438.893802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.893802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.023827 (E_RNA) where: Base-Base interactions energy: -329.896 where: short stacking energy: -126.768 Base-Backbone interact. energy: -0.145 local terms energy: -139.982460 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 31.130 (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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923194 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -163.222671 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.449 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -581.766413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957129 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.000 local terms energy: -163.127979 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.249 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: 242 Temperature: 1.000000 Total energy: -586.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001348 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.002 local terms energy: -160.901254 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.125 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -575.447504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.844950 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.041 local terms energy: -160.803614 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.635 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -560.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964977 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.005 local terms energy: -153.879674 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.839 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -579.388018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811706 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.122 local terms energy: -155.136677 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.612 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -550.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044353 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.002 local terms energy: -145.316714 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -45.249 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -543.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375632 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.435 local terms energy: -147.873865 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -492.339388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786382 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.583 local terms energy: -126.157932 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -38.193 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: 242 Temperature: 1.350000 Total energy: -437.362303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.362303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.477175 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -134.764 Base-Backbone interact. energy: 3.733 local terms energy: -124.751927 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.139343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522088 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.413 local terms energy: -164.663758 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -594.443419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507587 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.003 local terms energy: -161.845812 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.919 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.327623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827768 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.000 local terms energy: -168.306851 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -579.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763591 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.004 local terms energy: -166.057172 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -558.920239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186938 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.002 local terms energy: -145.046908 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -557.147423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251851 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.006 local terms energy: -141.539916 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -551.896761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391210 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.830 local terms energy: -148.013205 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -548.241493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947117 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.000 local terms energy: -143.943252 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -492.879054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358166 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.022 local terms energy: -129.082343 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.087 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -462.123787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.522462 (E_RNA) where: Base-Base interactions energy: -348.871 where: short stacking energy: -134.403 Base-Backbone interact. energy: 0.263 local terms energy: -137.914473 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 24.399 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.427454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526471 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.002 local terms energy: -165.597234 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -585.772173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836974 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.000 local terms energy: -155.268580 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.991 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: 244 Temperature: 1.000000 Total energy: -583.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160073 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.001 local terms energy: -164.571559 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -52.653 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -577.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428613 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.197 local terms energy: -163.643945 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.109 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -562.141024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544724 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.003 local terms energy: -154.706440 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.137 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -555.350995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995292 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -149.313220 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.911 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -561.322752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897464 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.109 local terms energy: -155.752113 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -546.082763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512478 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.045 local terms energy: -161.338266 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -478.914817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691393 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.006 local terms energy: -139.295711 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 28.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -454.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.204710 (E_RNA) where: Base-Base interactions energy: -330.406 where: short stacking energy: -110.839 Base-Backbone interact. energy: 0.363 local terms energy: -125.162179 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.116 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -589.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311886 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.000 local terms energy: -159.939417 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.793058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887456 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.000 local terms energy: -168.013037 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.108 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.081702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268103 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.002 local terms energy: -167.014223 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.602 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: 245 Temperature: 1.050000 Total energy: -572.140438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277520 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.006 local terms energy: -152.458999 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.930012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.930012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275367 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.086 local terms energy: -165.051110 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -549.584428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053837 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.002 local terms energy: -147.975206 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -554.914718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124863 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.002 local terms energy: -154.044014 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -476.320403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179771 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.228 local terms energy: -132.102627 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 30.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -542.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721760 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.001 local terms energy: -141.921935 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -463.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.436337 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -115.736 Base-Backbone interact. energy: 1.216 local terms energy: -122.718646 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 4.674 (S_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: 246 Temperature: 0.900000 Total energy: -591.600687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801314 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.003 local terms energy: -152.904869 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -596.789189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877048 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.001 local terms energy: -160.232004 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.636 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -586.223019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270734 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -159.684 Base-Backbone interact. energy: 0.539 local terms energy: -167.807804 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -53.486 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -578.663957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746324 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.020 local terms energy: -166.063098 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -570.982048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161207 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.003 local terms energy: -153.299880 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -560.237756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351782 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.286 local terms energy: -149.144699 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.810193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981565 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.242 local terms energy: -156.933427 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -482.528018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.528018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492493 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.007 local terms energy: -146.105594 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 26.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -546.404843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692051 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.000 local terms energy: -140.003194 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -453.124980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.124980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.308375 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -118.342 Base-Backbone interact. energy: 1.979 local terms energy: -125.174155 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -592.079157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603003 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.002 local terms energy: -162.783746 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.413 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -587.332395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609151 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.000 local terms energy: -166.901152 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.976 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -586.490722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615985 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.001 local terms energy: -154.745153 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.847 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -586.374417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.579038 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.005 local terms energy: -155.990375 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -565.259998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763067 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.042 local terms energy: -154.582341 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -566.571271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.928316 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.024 local terms energy: -159.138738 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -556.363883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615689 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.429 local terms energy: -155.512639 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -541.451728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535763 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.007 local terms energy: -134.319914 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -49.166 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -463.249063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170318 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.097 local terms energy: -137.449945 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 22.921 (S_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: 247 Temperature: 1.350000 Total energy: -466.330888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.964978 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.799 local terms energy: -128.578062 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.575 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -594.507867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173429 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.005 local terms energy: -167.731697 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -592.590709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680154 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.002 local terms energy: -165.525031 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.315 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -587.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180514 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.074 local terms energy: -159.730848 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.585 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -588.787378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100727 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.042 local terms energy: -158.350222 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.478217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852825 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -149.381701 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.027 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -563.798674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457188 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.172 local terms energy: -158.759596 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -552.429196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714292 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.002 local terms energy: -148.988252 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.683 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -547.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.608055 (E_RNA) where: Base-Base interactions energy: -394.200 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.003 local terms energy: -154.405490 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -460.725206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.725206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997007 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.858 local terms energy: -127.646046 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.272 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -440.172033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.172033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.398300 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.002 local terms energy: -132.211601 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 22.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -595.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841252 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.004 local terms energy: -169.015471 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -587.617781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666790 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.001 local terms energy: -167.612232 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -48.831 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -582.454369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654022 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.002 local terms energy: -163.227023 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.093006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434407 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.043 local terms energy: -160.682207 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -566.744512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139521 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -154.809142 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -558.721982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128820 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.003 local terms energy: -144.892348 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -554.980618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174649 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.002 local terms energy: -138.657334 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -553.821808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454403 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.000 local terms energy: -149.896895 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -439.091799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.091799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.869825 (E_RNA) where: Base-Base interactions energy: -323.188 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.487 local terms energy: -118.194783 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -460.387987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656643 (E_RNA) where: Base-Base interactions energy: -354.094 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.162 local terms energy: -129.400985 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 23.269 (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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -590.859791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160704 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.001 local terms energy: -170.465001 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.280220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794387 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.000 local terms energy: -169.022145 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.579 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -589.787233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024244 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.832653 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.241 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -578.009595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189049 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.002 local terms energy: -154.352642 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.314 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -560.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046298 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.046 local terms energy: -148.235684 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -50.018 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.236532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331376 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.294 local terms energy: -141.625748 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.285481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751298 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -160.838 Base-Backbone interact. energy: 1.118 local terms energy: -148.071421 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.719724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414510 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.004 local terms energy: -158.359514 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -465.895090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.865685 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.015 local terms energy: -145.550894 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 27.971 (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: 250 Temperature: 1.350000 Total energy: -440.462411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.462411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.840737 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.605 local terms energy: -111.104857 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -584.987519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040646 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.006 local terms energy: -158.834498 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -592.507601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811155 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.776611 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.633 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -584.057190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378179 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.001 local terms energy: -168.490765 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -576.185827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505745 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.097057 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -569.230690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479554 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.003 local terms energy: -156.640370 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.295507 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.016 local terms energy: -145.771610 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -565.476286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075350 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.002 local terms energy: -148.849660 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -540.518166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676153 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.003 local terms energy: -134.586849 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -484.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106565 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.005 local terms energy: -128.305060 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 24.694 (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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -455.701733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.701733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329270 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.662 local terms energy: -127.164761 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -594.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337576 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.000 local terms energy: -166.201450 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -589.336910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715204 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -166.644732 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.302503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888545 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.891586 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.892 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.631928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102475 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.042 local terms energy: -167.025363 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -49.993 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -559.674044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059811 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.029 local terms energy: -152.413742 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.875 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -551.438246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858852 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -154.518 Base-Backbone interact. energy: 1.337 local terms energy: -149.635580 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -551.853768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206935 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.020 local terms energy: -150.535897 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -554.590051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937205 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.001 local terms energy: -153.569748 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.425 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -484.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.777410 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.002 local terms energy: -146.837646 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 26.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -425.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.239853 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.143 local terms energy: -111.484443 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -592.336429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523998 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.688642 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -592.305488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612720 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.328170 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -575.421019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542945 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.017 local terms energy: -148.770426 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -580.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850926 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -157.316748 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -563.282589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.282589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856450 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -150.589967 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.262 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -562.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060439 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.027 local terms energy: -154.432762 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -558.883182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441448 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.122284 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.658886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125867 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.005 local terms energy: -147.775623 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -500.844751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.844751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267362 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.059 local terms energy: -148.396258 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 28.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -447.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.022121 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -119.256 Base-Backbone interact. energy: 2.009 local terms energy: -119.496516 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.420827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467314 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.001 local terms energy: -163.480161 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.859 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -589.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376588 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.000 local terms energy: -167.545577 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -581.655117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976703 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.042 local terms energy: -172.901016 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -571.497643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588075 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.211 local terms energy: -149.542491 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -564.594144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277037 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.005 local terms energy: -153.274735 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -557.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529138 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.217 local terms energy: -148.564685 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -558.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614047 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.003 local terms energy: -147.458016 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.239 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -544.845948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230327 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.055 local terms energy: -150.349397 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -481.714191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886691 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.076 local terms energy: -138.836643 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 27.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -435.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660932 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -115.106 Base-Backbone interact. energy: 2.948 local terms energy: -110.237729 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.637 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -599.550301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804769 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.005 local terms energy: -175.063311 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.636 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -591.691027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999215 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -167.251796 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -585.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855695 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.278671 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418156 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.000 local terms energy: -153.803542 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.768 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: 255 Temperature: 1.100000 Total energy: -559.646875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780295 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.006 local terms energy: -148.598179 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.124539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518291 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.002 local terms energy: -158.101270 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.962 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -554.292397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519513 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.017 local terms energy: -156.207539 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -548.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715124 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.005 local terms energy: -145.024700 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -490.474432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681720 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.014 local terms energy: -145.888416 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 28.207 (S_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: 255 Temperature: 1.350000 Total energy: -472.822262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.571697 (E_RNA) where: Base-Base interactions energy: -336.458 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.214 local terms energy: -137.900046 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.722466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888153 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -165.286506 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.199 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -586.023923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255848 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.244 local terms energy: -161.896801 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -584.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707100 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.082 local terms energy: -164.334696 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -576.452080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660096 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.004 local terms energy: -158.218816 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -563.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494091 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -155.948 Base-Backbone interact. energy: 0.108 local terms energy: -145.886078 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -50.853 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -561.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836624 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.042 local terms energy: -155.015414 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -548.213068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010737 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.011 local terms energy: -143.546099 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982159 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.240 local terms energy: -149.679180 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -498.153929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.172985 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -145.127 Base-Backbone interact. energy: 6.580 local terms energy: -131.594121 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -471.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326371 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.004 local terms energy: -141.209512 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 29.822 (S_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: -600.024212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212333 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.000 local terms energy: -167.022152 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.968036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412831 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.000 local terms energy: -172.355489 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -581.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371053 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.002 local terms energy: -152.907365 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -570.659334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929682 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.004 local terms energy: -143.628199 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -566.700968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155228 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.011 local terms energy: -154.521096 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -554.800948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889229 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.918764 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.257 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -558.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465620 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.027 local terms energy: -151.637604 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -547.620566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050995 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.590 local terms energy: -134.885129 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -482.058154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.058154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627444 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.576 local terms energy: -118.680191 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 4.569 (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: 257 Temperature: 1.350000 Total energy: -458.742520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.742520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.210474 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -146.097 Base-Backbone interact. energy: 0.603 local terms energy: -117.740092 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 24.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -590.705003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116014 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.043 local terms energy: -163.271328 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.092 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.452863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751003 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.002 local terms energy: -161.518246 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -576.305457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891575 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.967151 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.963 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: 258 Temperature: 1.050000 Total energy: -574.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104177 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.002 local terms energy: -148.193204 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -568.001199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284845 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.001 local terms energy: -151.702886 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -556.031385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113206 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.003 local terms energy: -141.464783 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.484 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -542.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218018 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -152.890 Base-Backbone interact. energy: 0.179 local terms energy: -139.619131 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.028 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -539.005319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.005319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358776 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.006 local terms energy: -141.413221 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -487.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120341 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.012 local terms energy: -152.201832 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 27.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -475.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.407844 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -130.673 Base-Backbone interact. energy: 2.089 local terms energy: -131.610393 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -37.816 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -598.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919473 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -165.512696 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.923 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -595.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451958 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.003 local terms energy: -164.571047 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.778 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: 259 Temperature: 1.000000 Total energy: -581.904666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302505 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -158.990 Base-Backbone interact. energy: 2.003 local terms energy: -163.166369 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -582.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149523 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -164.262 Base-Backbone interact. energy: 0.275 local terms energy: -161.349923 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.670 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -568.845584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.845584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.239027 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.001 local terms energy: -160.303778 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.599 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -556.799599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391636 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.003 local terms energy: -149.618622 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -550.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235053 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.124 local terms energy: -136.688465 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -558.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347780 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.013 local terms energy: -142.888215 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -486.462903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087345 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.062 local terms energy: -141.509899 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 27.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -446.049546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.365299 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -123.552 Base-Backbone interact. energy: 0.809 local terms energy: -128.703651 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -597.056884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235817 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.003 local terms energy: -162.675546 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.661 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -585.650450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786706 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.003 local terms energy: -157.694555 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -579.272024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746181 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.063 local terms energy: -162.426456 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -564.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577841 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.966627 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -46.032 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -553.929322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212419 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.006 local terms energy: -144.933743 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -559.305906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364265 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.042 local terms energy: -152.183893 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -552.992648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919956 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.006 local terms energy: -147.693319 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -540.682054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221493 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.082 local terms energy: -135.824077 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -46.673 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -477.535963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.163119 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.003 local terms energy: -146.331577 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 30.627 (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: 260 Temperature: 1.350000 Total energy: -441.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.040778 (E_RNA) where: Base-Base interactions energy: -322.995 where: short stacking energy: -113.015 Base-Backbone interact. energy: 1.297 local terms energy: -121.342132 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652864 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.075 local terms energy: -165.624459 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -588.961356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077938 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.000 local terms energy: -162.309789 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -572.321669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618776 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.016 local terms energy: -161.598827 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.574 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -574.038336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418890 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.012 local terms energy: -158.247407 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -556.826708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968975 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.005 local terms energy: -142.277753 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -556.526542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860582 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.009 local terms energy: -151.688219 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -555.933948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.933948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327112 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.000 local terms energy: -151.040768 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -545.066309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259603 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.003 local terms energy: -148.040222 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.483 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -484.008221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.008221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.124512 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.000 local terms energy: -144.261932 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 30.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -455.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.219544 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.160 local terms energy: -120.139862 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.534482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641502 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.156 local terms energy: -165.159990 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.680 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: 262 Temperature: 0.950000 Total energy: -583.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182942 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.008 local terms energy: -163.676804 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -578.614958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373942 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.538 local terms energy: -162.045892 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -575.306314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609415 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.002 local terms energy: -165.111738 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -570.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688788 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.122 local terms energy: -151.093759 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.611 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: 262 Temperature: 1.150000 Total energy: -559.655452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872996 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.012 local terms energy: -148.119428 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.245568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404279 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.227 local terms energy: -150.362343 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -529.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538027 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -142.355 Base-Backbone interact. energy: 0.840 local terms energy: -137.557677 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.367 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -483.706231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.143706 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.001 local terms energy: -140.951740 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 25.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -484.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563814 (E_RNA) where: Base-Base interactions energy: -349.083 where: short stacking energy: -124.968 Base-Backbone interact. energy: 0.921 local terms energy: -139.401811 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -598.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477389 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.004 local terms energy: -169.378494 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -588.281610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482925 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.044 local terms energy: -167.233698 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.201 (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: 263 Temperature: 1.000000 Total energy: -579.616769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718339 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.003 local terms energy: -163.764067 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -576.857586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504272 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.822841 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.765 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -573.017005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065314 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.479410 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -559.241827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525550 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.000 local terms energy: -147.691010 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.107 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -539.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.649722 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.123 local terms energy: -133.787015 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.851 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -520.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221246 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.579 local terms energy: -136.470896 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -45.303 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -466.523310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.755689 (E_RNA) where: Base-Base interactions energy: -346.641 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.121 local terms energy: -149.367913 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 29.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -473.407531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.795993 (E_RNA) where: Base-Base interactions energy: -349.125 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.408 local terms energy: -127.262117 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.611355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960367 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.425008 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -52.532 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -591.716383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976245 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.321682 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.790 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -582.540265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578954 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.274007 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281239 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.057 local terms energy: -139.996582 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -565.633896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735135 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.004 local terms energy: -153.528088 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -556.463435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.463435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825771 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.004 local terms energy: -147.822496 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -544.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563079 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.016 local terms energy: -157.251475 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.027 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -543.450683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171991 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.007 local terms energy: -151.567780 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.600 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -481.320642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582669 (E_RNA) where: Base-Base interactions energy: -360.356 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.006 local terms energy: -145.220649 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 24.262 (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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -482.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.841832 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.177 local terms energy: -120.429033 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -40.912 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.030282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240925 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.001 local terms energy: -169.696025 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.227 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -591.720237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966002 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -163.151144 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -579.844836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220059 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.002 local terms energy: -159.096200 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -580.006235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213163 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.009 local terms energy: -156.655134 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -564.596529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868080 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.004 local terms energy: -152.428495 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -561.367709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762298 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.002 local terms energy: -147.313981 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.975 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -527.335835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.832626 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.007 local terms energy: -127.390741 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -46.426 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -500.160636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578835 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.001 local terms energy: -138.194673 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 26.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -537.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068722 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.001 local terms energy: -140.261552 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.035 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -464.810683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.810683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.061350 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -126.839 Base-Backbone interact. energy: -1.305 local terms energy: -129.942557 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 7.251 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -582.228307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486128 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.178 local terms energy: -155.520877 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.623808 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -165.043818 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.925446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111802 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -160.693813 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.563 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -568.960419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196831 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.518201 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -571.927335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328081 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.001 local terms energy: -159.997781 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.614 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -554.844247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949885 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.006 local terms energy: -142.444737 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -492.972803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.972803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227288 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.000 local terms energy: -142.367836 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 26.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -528.833001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135879 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.021 local terms energy: -141.376652 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -544.047781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718777 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.004 local terms energy: -150.874351 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -478.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.630403 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -128.233 Base-Backbone interact. energy: 0.683 local terms energy: -123.220291 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -591.508774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735708 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.002 local terms energy: -162.882936 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -592.477155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561841 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -164.452 Base-Backbone interact. energy: 0.726 local terms energy: -161.931418 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -574.203963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563872 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.001 local terms energy: -156.453630 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -50.084 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -574.938259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365301 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.002 local terms energy: -158.340716 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.919 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -570.143020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330390 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.001 local terms energy: -155.422948 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.652 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -555.784980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894677 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.131 local terms energy: -135.767997 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -492.695473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.447421 (E_RNA) where: Base-Base interactions energy: -378.007 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.044 local terms energy: -143.396239 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 28.752 (S_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: 267 Temperature: 1.250000 Total energy: -544.141445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862100 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.008 local terms energy: -144.092187 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.183 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -524.143764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.143764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654523 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.014 local terms energy: -143.300265 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -482.676772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.676772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981980 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.586 local terms energy: -117.123801 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -600.212436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769176 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.001 local terms energy: -166.942938 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -588.231806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322694 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.078209 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -580.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115924 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.003 local terms energy: -147.730472 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -579.416016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667967 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.350290 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -562.954153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219278 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.013 local terms energy: -160.617014 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.249428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345316 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.002 local terms energy: -158.016145 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -554.704188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.704188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068299 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.038 local terms energy: -149.935743 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -475.465171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338368 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.571 local terms energy: -135.718676 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 27.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -529.571127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.571127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476420 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.587 local terms energy: -133.222772 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -464.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.716087 (E_RNA) where: Base-Base interactions energy: -339.504 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.955 local terms energy: -127.256928 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.649711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924693 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.000 local terms energy: -171.881289 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016503 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.082 local terms energy: -168.231284 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828272 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.002 local terms energy: -161.089741 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -574.357734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639028 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.241 local terms energy: -158.640741 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -571.947075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459903 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.004 local terms energy: -155.313031 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.756 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -551.588107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760182 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.001 local terms energy: -139.943787 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -549.991707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576974 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.003 local terms energy: -146.053573 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -533.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.792540 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -147.908 Base-Backbone interact. energy: 1.232 local terms energy: -146.334953 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -480.415322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.128782 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.001 local terms energy: -134.911874 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 22.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -461.911890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.911890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139754 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.068 local terms energy: -101.643903 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -36.014 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -598.242580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.647517 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.001 local terms energy: -173.360950 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -594.956795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245648 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.003 local terms energy: -166.540923 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -588.294544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773866 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.003 local terms energy: -164.281284 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744404 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.009 local terms energy: -163.724584 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954920 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.000 local terms energy: -164.130966 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.498 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.912833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358622 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.042 local terms energy: -154.736543 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -553.554092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702585 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.286 local terms energy: -143.173739 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -533.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954026 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -147.273 Base-Backbone interact. energy: 1.202 local terms energy: -139.839053 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.422 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -457.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.183155 (E_RNA) where: Base-Base interactions energy: -340.737 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.401 local terms energy: -121.044766 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -468.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474547 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.004 local terms energy: -128.271230 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -602.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674870 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.006 local terms energy: -165.213793 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.369 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -591.271009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524433 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.968345 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.944 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -586.603099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076497 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.002 local terms energy: -168.619045 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.160 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -585.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630650 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.845431 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -569.792810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.971560 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.002 local terms energy: -155.301121 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -557.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782976 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.003 local terms energy: -144.740820 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.047 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -550.828556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.938874 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.001 local terms energy: -148.331575 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.510 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: 271 Temperature: 1.250000 Total energy: -473.166324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.383494 (E_RNA) where: Base-Base interactions energy: -341.884 where: short stacking energy: -128.130 Base-Backbone interact. energy: 4.464 local terms energy: -136.963216 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -36.628 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -545.249045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.118708 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.390746 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.260 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -433.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.533521 (E_RNA) where: Base-Base interactions energy: -334.310 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.125 local terms energy: -121.299888 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 22.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.743500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955416 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.568500 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.780 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: 272 Temperature: 0.950000 Total energy: -593.314892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496039 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -166.205530 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.589 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -579.105676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381497 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -154.461632 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -577.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033791 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.003 local terms energy: -160.622092 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -574.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402916 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.241 local terms energy: -153.154436 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -565.948730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413699 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -153.227073 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -553.580125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672811 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -153.085 Base-Backbone interact. energy: 0.790 local terms energy: -147.872764 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.401 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -458.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864585 (E_RNA) where: Base-Base interactions energy: -333.750 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.954 local terms energy: -126.160888 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -527.502497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967448 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.175 local terms energy: -143.428761 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -465.659940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.807722 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -139.324 Base-Backbone interact. energy: 1.474 local terms energy: -121.562004 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 23.148 (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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.898807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116669 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.000 local terms energy: -169.029798 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.057 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.152963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469379 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.284 local terms energy: -158.866535 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.527 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -588.065546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152844 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.002 local terms energy: -168.310182 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -575.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473093 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.005 local terms energy: -159.141925 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.914967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997812 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.002 local terms energy: -150.432748 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.459 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -560.743557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897521 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.002 local terms energy: -147.000081 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -557.145957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641676 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.001 local terms energy: -158.588883 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -546.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.570281 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.002 local terms energy: -150.870561 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -462.351229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.351229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.453701 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.463 local terms energy: -117.727256 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -476.074310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689092 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.013 local terms energy: -140.699351 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 21.615 (S_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: 274 Temperature: 0.900000 Total energy: -595.513502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696118 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -167.739634 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.545 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -594.745794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868471 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.241 local terms energy: -163.727644 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -578.645730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076924 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.002 local terms energy: -154.202356 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.443 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: 274 Temperature: 1.050000 Total energy: -581.683722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950946 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -158.543 Base-Backbone interact. energy: 0.192 local terms energy: -164.246907 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -569.843902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.279412 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.588 local terms energy: -158.114040 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -569.952722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215689 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -159.290 Base-Backbone interact. energy: 0.481 local terms energy: -155.068766 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.397 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: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -545.822984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357901 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.012 local terms energy: -149.272965 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -549.939000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422144 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.018 local terms energy: -149.719082 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -479.865106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033898 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -145.752 Base-Backbone interact. energy: 0.442 local terms energy: -140.315173 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 23.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -440.912217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.912217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.510094 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -114.680 Base-Backbone interact. energy: 1.124 local terms energy: -127.716616 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.943 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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116187 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.004 local terms energy: -163.399257 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.223357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528292 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.848742 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -589.584621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060591 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.000 local terms energy: -158.548993 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.529 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -583.969802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071143 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.004 local terms energy: -159.421500 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.151 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -564.430276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712595 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.125 local terms energy: -156.626946 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.678 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.105308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276315 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -150.298380 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -51.704 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -534.515828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976505 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.044 local terms energy: -137.805679 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -45.126 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -550.486556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817147 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.002 local terms energy: -157.645997 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -465.944754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.944754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491185 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.352 local terms energy: -134.989720 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 23.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -463.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.905039 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.451 local terms energy: -123.720057 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 2.568 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -601.124915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304039 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.000 local terms energy: -167.596549 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -52.833 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -582.941468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975316 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.002 local terms energy: -153.816198 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -571.752607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051451 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.002 local terms energy: -149.836912 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.867 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: 276 Temperature: 1.050000 Total energy: -575.963096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209099 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.003 local terms energy: -154.029634 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -559.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480237 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.001 local terms energy: -146.269150 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -49.781 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740877 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.019 local terms energy: -150.811221 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -559.413139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854772 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.007 local terms energy: -145.257629 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -539.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.546672 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.125 local terms energy: -132.220462 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -49.211 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -455.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402662 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.013 local terms energy: -131.789630 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 27.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -464.736768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.736768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680475 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -129.063 Base-Backbone interact. energy: 3.407 local terms energy: -116.524870 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323756 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.166 local terms energy: -164.047104 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -52.410 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -582.849966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153657 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.330 local terms energy: -159.753359 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.794 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -581.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512067 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.608 local terms energy: -162.148200 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -567.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418434 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.336444 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.631 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -572.863277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.457378 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.002 local terms energy: -163.693976 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.795 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -567.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595951 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.058021 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -560.276446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605482 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.005 local terms energy: -143.575129 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.518 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -478.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492125 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.001 local terms energy: -144.694879 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 26.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -533.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826336 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.004 local terms energy: -135.365768 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -459.681796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.681796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.172151 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.324 local terms energy: -125.500277 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -591.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636584 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.012 local terms energy: -160.686712 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.327611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432822 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.002 local terms energy: -169.683093 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.901605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.901605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183633 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.003 local terms energy: -157.553925 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -52.042 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -576.702770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980176 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.000 local terms energy: -160.347073 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -568.543861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669027 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.290 local terms energy: -152.844557 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -564.322474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445142 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.227741 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -498.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713503 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.020 local terms energy: -148.027301 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 28.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393788 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.006 local terms energy: -145.492644 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.179 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -533.880556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183833 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.002 local terms energy: -148.495333 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -45.315 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -476.806983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.806983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137895 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.628 local terms energy: -127.860444 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 1.331 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318961 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -171.250002 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.240 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -587.538329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972981 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.001 local terms energy: -160.590673 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -583.464749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700848 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.000 local terms energy: -156.121918 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.662 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.103355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444506 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.001 local terms energy: -162.595664 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.749 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -573.505846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.505846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704375 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.041 local terms energy: -158.052752 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -558.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223226 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -148.609822 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -499.335703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.335703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.896779 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.006 local terms energy: -154.441232 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 28.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -562.452382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818042 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.005 local terms energy: -149.667717 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -525.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.459103 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.001 local terms energy: -138.441594 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -462.687719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025826 (E_RNA) where: Base-Base interactions energy: -339.478 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.854 local terms energy: -123.693860 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.813407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951386 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.000 local terms energy: -163.043293 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -590.774865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185260 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.003 local terms energy: -155.881182 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -583.960395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237926 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.002 local terms energy: -157.643363 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -575.724520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056830 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.002 local terms energy: -154.640241 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.854 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -557.818343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144962 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -142.474740 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069713 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.008 local terms energy: -158.237838 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.791 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -552.466413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677865 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.018 local terms energy: -144.179000 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -475.300882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.300882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.692035 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.870 local terms energy: -138.859588 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 24.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -470.790206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.198576 (E_RNA) where: Base-Base interactions energy: -338.474 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.380 local terms energy: -134.344718 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.430 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -527.121009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.121009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419222 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.003 local terms energy: -134.254333 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -593.503607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557407 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -166.349115 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.054 (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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -598.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451174 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.004 local terms energy: -160.307540 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.867 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.810171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940945 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -161.161100 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -47.822 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -579.632188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942751 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.041 local terms energy: -160.649418 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -563.365952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426692 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.238 local terms energy: -157.963934 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -567.997014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088523 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.000 local terms energy: -152.482414 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -548.902661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265924 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.000 local terms energy: -153.545914 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.238 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -475.243447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.243447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.014786 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.957 local terms energy: -124.482527 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -475.349151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.349151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774321 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.001 local terms energy: -145.589047 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 27.425 (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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -527.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747656 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.056 local terms energy: -140.992535 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.446 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -595.340080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707615 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.003 local terms energy: -163.120534 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -581.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216429 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.172 local terms energy: -160.752603 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -586.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102252 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -161.095414 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -569.516679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792002 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.000 local terms energy: -158.840219 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -570.584955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815281 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.819684 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.311 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -565.743386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077409 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.001 local terms energy: -160.929491 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -546.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315254 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.050 local terms energy: -141.570802 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -484.608501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.369964 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.318 local terms energy: -129.587598 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -546.409846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742578 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.000 local terms energy: -145.321756 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -51.025 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -464.347308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521591 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.067 local terms energy: -132.275121 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 22.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -598.051586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137529 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.003 local terms energy: -163.643809 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -52.206 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -582.851964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949906 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.008 local terms energy: -159.172965 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.072 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -589.910094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103547 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.001 local terms energy: -160.128895 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.939 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -565.084689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546032 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.004 local terms energy: -154.929029 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.248 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -563.412742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.412742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661199 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.001 local terms energy: -147.412275 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -560.241039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.241039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552945 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -153.201953 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.995 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -554.816065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.816065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081791 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.197509 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -563.362319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584784 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.002 local terms energy: -150.935992 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -468.532839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935688 (E_RNA) where: Base-Base interactions energy: -352.970 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.541 local terms energy: -117.425015 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -448.231384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.231384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.287573 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.003 local terms energy: -128.152317 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 25.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -597.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235523 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.007 local terms energy: -171.700984 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.463 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -593.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618724 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.000 local terms energy: -161.676570 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -583.213948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298484 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.418 Base-Backbone interact. energy: 0.032 local terms energy: -159.249305 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -577.158462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488468 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -157.459980 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.803 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: 284 Temperature: 1.100000 Total energy: -564.701900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877805 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.003 local terms energy: -164.871431 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -567.767732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206545 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.004 local terms energy: -159.669131 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.331 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -567.175658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.175658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776268 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.001 local terms energy: -152.880377 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -537.412210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822036 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.002 local terms energy: -137.806393 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -480.296286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.296286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501228 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.023 local terms energy: -109.756469 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.074 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -459.162651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.162651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.704952 (E_RNA) where: Base-Base interactions energy: -348.889 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.992 local terms energy: -132.828848 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 22.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -589.661329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849915 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.002 local terms energy: -161.094709 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.653 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -592.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394097 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.001 local terms energy: -157.433880 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.965721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404361 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.009 local terms energy: -160.135396 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.308 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -578.125676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351528 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.016 local terms energy: -160.806327 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -572.984563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327470 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.006 local terms energy: -169.412320 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.942 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -564.236711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526634 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.000 local terms energy: -159.540705 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.888 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -561.653876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047304 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.001 local terms energy: -151.898475 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -538.108617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449176 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.038 local terms energy: -148.632033 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -472.583124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.583124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474088 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -126.629 Base-Backbone interact. energy: 1.034 local terms energy: -118.649904 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -35.369 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -466.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.884996 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.015 local terms energy: -128.208557 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 19.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -595.692384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018012 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.123 local terms energy: -170.011207 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.837 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.000988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283970 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.075 local terms energy: -162.794494 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -50.926 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: 286 Temperature: 1.000000 Total energy: -589.104060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280929 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.244 local terms energy: -172.092631 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.404 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: 286 Temperature: 1.050000 Total energy: -575.074521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119448 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.133 local terms energy: -153.893028 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.342 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.764678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032819 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.625154 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.334 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346825 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.001 local terms energy: -150.678138 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.475739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786029 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -157.903 Base-Backbone interact. energy: 0.270 local terms energy: -154.626130 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -539.864139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507037 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.088 local terms energy: -147.641778 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -477.627603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.627603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556950 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -138.625 Base-Backbone interact. energy: 0.419 local terms energy: -129.145394 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 15.929 (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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -465.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723791 (E_RNA) where: Base-Base interactions energy: -353.317 where: short stacking energy: -131.511 Base-Backbone interact. energy: 2.554 local terms energy: -115.960564 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -599.068444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339051 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.003 local terms energy: -165.000364 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.134 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -586.981421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631153 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.129872 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.813 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -577.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057474 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -155.944525 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -52.024 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.338482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509590 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.240 local terms energy: -149.385731 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -47.884 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: 287 Temperature: 1.100000 Total energy: -576.339008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592488 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -153.267768 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.099 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -558.808114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861206 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.003 local terms energy: -153.465526 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.957 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.015732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254213 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.011 local terms energy: -150.212979 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -539.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572708 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.001 local terms energy: -132.067573 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.720 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -470.946868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240693 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.010 local terms energy: -145.083871 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 17.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -473.396150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.396150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508646 (E_RNA) where: Base-Base interactions energy: -344.257 where: short stacking energy: -123.708 Base-Backbone interact. energy: 0.716 local terms energy: -133.968475 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.111046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382541 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.359285 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.068 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296172 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.157 local terms energy: -164.348142 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -578.813497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082211 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.028 local terms energy: -162.610321 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.759 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -579.929266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217563 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.000 local terms energy: -158.795379 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -569.784266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057989 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.013 local terms energy: -160.048534 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -561.377259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701224 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.002 local terms energy: -150.255810 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -540.377948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.790372 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.181 local terms energy: -134.951179 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -540.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923803 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.007 local terms energy: -134.754672 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -45.899 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -486.592525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898644 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.160 local terms energy: -128.277007 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -468.706026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286541 (E_RNA) where: Base-Base interactions energy: -357.821 where: short stacking energy: -139.150 Base-Backbone interact. energy: 0.669 local terms energy: -133.134566 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 21.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.818436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979862 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.002 local terms energy: -173.560945 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336525 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.591545 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -580.746742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025561 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.131 local terms energy: -158.363480 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -580.963663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353331 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -168.563329 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.147724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357417 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.124 local terms energy: -159.057455 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.286 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -548.149341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.267564 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.221 local terms energy: -148.755118 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -548.890354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058926 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.509 local terms energy: -144.953279 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -47.221 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -541.810563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.810563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074041 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.002 local terms energy: -133.798898 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -487.476806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.476806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129816 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -130.624 Base-Backbone interact. energy: 0.825 local terms energy: -137.188309 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.774 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -467.550649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.550649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563583 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.036 local terms energy: -138.399092 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 21.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -590.919403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154987 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.002 local terms energy: -161.728280 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.860 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233451 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.002 local terms energy: -165.024673 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061108 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.008 local terms energy: -159.582599 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.874 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: 290 Temperature: 1.050000 Total energy: -578.368214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669438 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.346555 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -561.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889131 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -157.405 Base-Backbone interact. energy: 0.652 local terms energy: -152.513460 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.436 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -558.596699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724340 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.010 local terms energy: -154.045753 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.048 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -549.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182179 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.002 local terms energy: -146.308654 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.734 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -554.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336194 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.071 local terms energy: -152.082772 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.671 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: 290 Temperature: 1.300000 Total energy: -488.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.311218 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.056 local terms energy: -130.191207 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 21.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -463.979581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.854585 (E_RNA) where: Base-Base interactions energy: -337.050 where: short stacking energy: -123.057 Base-Backbone interact. energy: 0.745 local terms energy: -128.549778 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.303 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -595.961490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190537 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.002 local terms energy: -166.262453 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -51.129 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: 291 Temperature: 0.950000 Total energy: -586.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849574 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.002 local terms energy: -157.566524 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.411 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -581.868828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241782 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.882199 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.036235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382859 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.002 local terms energy: -158.720901 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -565.427248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.427248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860678 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.041 local terms energy: -154.605348 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922261 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.162 local terms energy: -154.642568 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -549.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024266 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.003 local terms energy: -139.356300 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -47.659 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -528.720091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102718 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.141 local terms energy: -139.690233 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -493.867452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.867452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628196 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.133 local terms energy: -140.523218 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 20.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -458.654646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.654646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795567 (E_RNA) where: Base-Base interactions energy: -333.418 where: short stacking energy: -120.842 Base-Backbone interact. energy: 0.989 local terms energy: -127.365974 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 1.141 (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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -593.668106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869525 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -169.237937 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -586.698549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985421 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.002 local terms energy: -154.593942 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -577.110020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791257 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.000 local terms energy: -159.943444 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.891 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489561 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.243 local terms energy: -152.056777 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.571 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.970988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338981 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.011 local terms energy: -154.631944 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832193 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.083056 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.034 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -538.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954849 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.003 local terms energy: -145.465393 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -538.956269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160472 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.135 local terms energy: -142.492276 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.701 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -492.318388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578197 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.193 local terms energy: -130.336199 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 22.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -448.896260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292350 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -124.099 Base-Backbone interact. energy: -2.108 local terms energy: -123.847535 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -598.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664160 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.002 local terms energy: -170.006570 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.376 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -591.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517121 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.002 local terms energy: -164.475559 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.511 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -577.711144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967239 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -162.145 Base-Backbone interact. energy: 1.248 local terms energy: -152.631668 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260693 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.002 local terms energy: -157.678190 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -573.601902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.601902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918006 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.006 local terms energy: -163.889771 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.916 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -566.257426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532739 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.002 local terms energy: -148.886914 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -558.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020106 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.000 local terms energy: -156.344533 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.045 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -546.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810227 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.003 local terms energy: -152.309171 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -475.856634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.856634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663464 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.005 local terms energy: -145.190201 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 22.807 (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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -456.398954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.398954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.227672 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -123.272 Base-Backbone interact. energy: 2.907 local terms energy: -116.437356 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.325964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461691 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.605680 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -52.392 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.728509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790505 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.000 local terms energy: -166.529325 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.464711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564449 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.508479 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.037 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -569.346624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417573 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.156 local terms energy: -163.881933 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.866 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -568.408713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534483 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.005 local terms energy: -152.479059 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -46.820 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -556.206543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795482 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.299 local terms energy: -147.540714 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.082 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: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.997930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526710 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.212 local terms energy: -153.234685 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.472 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339900 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.019 local terms energy: -139.542316 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -49.329 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -468.537452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.537452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.791835 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -119.008 Base-Backbone interact. energy: 2.986 local terms energy: -128.185227 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -464.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335245 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.307 local terms energy: -137.265987 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 21.896 (S_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: -601.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738303 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -173.459406 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -584.826553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121333 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.007 local terms energy: -161.696435 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.244 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -590.168479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357897 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.001 local terms energy: -163.588950 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -571.989741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281789 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.004 local terms energy: -152.139828 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -571.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776862 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -150.674193 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.697 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -556.234086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579036 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.002 local terms energy: -153.548465 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -551.995878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326221 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.008 local terms energy: -144.607385 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.780 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: 295 Temperature: 1.250000 Total energy: -545.097165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790565 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.017 local terms energy: -147.856105 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -463.653137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.005816 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -122.019 Base-Backbone interact. energy: 3.707 local terms energy: -112.321093 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -34.380 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -462.760848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.760848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226189 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.001 local terms energy: -121.272083 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 20.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -588.355876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507427 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.163 local terms energy: -162.631437 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209354 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.079598 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -582.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194550 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -158.025364 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -583.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750803 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.000 local terms energy: -164.151686 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.065 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.345554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734436 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -164.349 Base-Backbone interact. energy: 0.888 local terms energy: -154.992859 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -562.976227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103416 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.003 local terms energy: -158.229110 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.606 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670168 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.002 local terms energy: -163.442777 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -543.460828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.460828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.573339 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.046 local terms energy: -146.645530 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.158 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -444.081173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.081173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.477923 (E_RNA) where: Base-Base interactions energy: -323.468 where: short stacking energy: -113.670 Base-Backbone interact. energy: 2.450 local terms energy: -127.460169 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -475.571036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643229 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.104 local terms energy: -138.772112 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 27.072 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -591.099735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.099735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119056 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.001 local terms energy: -155.205669 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090573 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -169.572977 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -52.155 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903610 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.006 local terms energy: -161.111016 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.601 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: 297 Temperature: 1.050000 Total energy: -575.184824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542205 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.041 local terms energy: -157.067706 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.964818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134395 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.002 local terms energy: -149.251071 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -561.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880051 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.009 local terms energy: -155.711845 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.032770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157847 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.169 local terms energy: -154.377975 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -529.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415357 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.010 local terms energy: -135.306792 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -45.476 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: 297 Temperature: 1.300000 Total energy: -465.903736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.497098 (E_RNA) where: Base-Base interactions energy: -339.920 where: short stacking energy: -119.624 Base-Backbone interact. energy: 0.033 local terms energy: -131.485168 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -490.958796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767629 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.284227 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 26.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -594.404958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471341 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.004 local terms energy: -161.812431 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -586.351382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411269 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.000 local terms energy: -162.056402 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -584.797335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903170 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.006 local terms energy: -156.651969 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.842 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: 298 Temperature: 1.050000 Total energy: -579.075340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424850 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.018 local terms energy: -163.083251 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.381549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558841 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.001 local terms energy: -157.701776 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -52.142 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -562.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541470 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.002 local terms energy: -155.699546 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.255 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -543.275847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533157 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.002 local terms energy: -135.505921 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.707 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -553.674829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191401 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.008 local terms energy: -150.880500 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -483.763686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101136 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.328 local terms energy: -134.471269 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 24.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -462.009252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772331 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -115.841 Base-Backbone interact. energy: 1.310 local terms energy: -122.433197 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 3.763 (S_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: 299 Temperature: 0.900000 Total energy: -599.337793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748425 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.007 local terms energy: -172.283789 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.334 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.635460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726012 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.001 local terms energy: -167.802002 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.160 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -581.857028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089290 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.120 local terms energy: -159.220126 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -570.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240031 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.124 local terms energy: -161.575287 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.755 (S_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: 299 Temperature: 1.100000 Total energy: -565.880832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058662 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.004 local terms energy: -151.731478 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.374770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784673 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.003 local terms energy: -158.395502 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -553.438362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559564 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.001 local terms energy: -150.494539 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599705 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.055516 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.478 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -480.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703108 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.091 local terms energy: -142.726316 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 29.567 (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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -475.695968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.695968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024491 (E_RNA) where: Base-Base interactions energy: -353.879 where: short stacking energy: -129.645 Base-Backbone interact. energy: 0.071 local terms energy: -123.217376 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.970516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189209 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.001 local terms energy: -167.977506 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -595.071499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539115 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.002 local terms energy: -170.682941 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -50.547 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -575.776813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983838 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.001 local terms energy: -158.534532 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -582.102846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247742 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.039 local terms energy: -163.429201 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.411 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -571.629538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664202 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.003 local terms energy: -151.592158 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.307 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -568.823968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263873 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.008 local terms energy: -158.830462 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.364048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060882 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.239 local terms energy: -154.790044 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -542.119236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.119236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473241 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.001 local terms energy: -147.649305 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -486.143178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.143178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840589 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.001 local terms energy: -140.697083 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 25.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -462.627837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.627837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.904437 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -114.780 Base-Backbone interact. energy: -1.157 local terms energy: -124.322875 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 3.277 (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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -593.360480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551953 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.001 local terms energy: -170.670735 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -591.485440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709045 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.008 local terms energy: -165.703310 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -580.229166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608036 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.003 local terms energy: -159.677551 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.556 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.188322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341001 (E_RNA) where: Base-Base interactions energy: -414.553 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.003 local terms energy: -168.785792 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -570.148895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411540 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.002 local terms energy: -154.331849 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.796 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -563.832462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.832462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228842 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.000 local terms energy: -146.140970 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.417778 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.024 local terms energy: -137.432923 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -480.919130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931584 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.238 local terms energy: -153.148059 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 24.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -523.058921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701693 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.007 local terms energy: -133.706031 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -489.272465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.272465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.520682 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -128.940 Base-Backbone interact. energy: 1.224 local terms energy: -127.079644 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -36.412 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.195504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211377 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.003 local terms energy: -171.794564 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -584.809679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976169 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -167.891 Base-Backbone interact. energy: 1.395 local terms energy: -160.828884 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -586.652301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948803 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.001 local terms energy: -162.038069 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.441 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -579.973872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167897 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.045 local terms energy: -156.976315 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -51.883 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.630833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863102 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.090600 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -560.360323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557560 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.182 local terms energy: -157.899801 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -555.130453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156424 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.008 local terms energy: -146.002605 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.026 (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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -494.229701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602417 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -148.318 Base-Backbone interact. energy: 4.136 local terms energy: -139.088914 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 20.373 (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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -500.123631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000418 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.778 local terms energy: -142.326963 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 3.877 (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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -513.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.887576 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.001 local terms energy: -134.677708 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -45.040 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.585897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688207 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.000 local terms energy: -171.619758 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -585.818389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041482 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.305 local terms energy: -165.257726 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.943 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: 303 Temperature: 1.000000 Total energy: -584.934040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.934040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287132 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.239 local terms energy: -162.643289 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.857 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -576.390504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548439 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.019 local terms energy: -160.952829 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.347 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -563.394333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.804018 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.003 local terms energy: -149.636181 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.309 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -567.114804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567899 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.006 local terms energy: -153.662474 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.053 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -540.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.905187 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.010 local terms energy: -139.032796 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -506.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433101 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -133.924 Base-Backbone interact. energy: 0.851 local terms energy: -139.863142 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -40.355 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -485.905088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599979 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -145.867 Base-Backbone interact. energy: 1.551 local terms energy: -134.879103 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 21.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -486.169458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.169458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846359 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.007 local terms energy: -120.152494 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -40.549 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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -596.875875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949244 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -155.139341 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740647 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -169.712568 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -581.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748352 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -157.359 Base-Backbone interact. energy: 0.226 local terms energy: -158.071661 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.079619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193349 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.020 local terms energy: -156.444201 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.651 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -572.265653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479135 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -159.776 Base-Backbone interact. energy: 0.053 local terms energy: -153.455153 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -561.519259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271132 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.077 local terms energy: -151.823921 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.964 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -536.167022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.167022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471219 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.047 local terms energy: -143.349291 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.108 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -491.030540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467586 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.725 local terms energy: -128.131703 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -508.356362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629812 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -139.855 Base-Backbone interact. energy: 0.089 local terms energy: -138.378084 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -473.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.313210 (E_RNA) where: Base-Base interactions energy: -371.403 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.001 local terms energy: -129.672990 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 25.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.228567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450946 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -171.925774 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -598.477129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672721 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -170.822731 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.867696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008410 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -162.476 Base-Backbone interact. energy: 0.656 local terms energy: -154.839303 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.085233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355203 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.005 local terms energy: -167.327996 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199991 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.290 local terms energy: -167.390601 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -550.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579755 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.007 local terms energy: -155.793670 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -553.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001712 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.161 local terms energy: -145.023355 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -487.994865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790472 (E_RNA) where: Base-Base interactions energy: -358.185 where: short stacking energy: -127.412 Base-Backbone interact. energy: 0.777 local terms energy: -131.383304 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -39.136 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -497.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034771 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.022 local terms energy: -138.576542 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -464.017695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.017695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.459106 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.005 local terms energy: -131.958166 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 26.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -598.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446919 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.290 local terms energy: -167.955530 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -49.250 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -593.294478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521150 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.002 local terms energy: -158.675199 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.254 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: 306 Temperature: 1.000000 Total energy: -586.981198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453944 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -162.413214 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.579 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -579.233758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541889 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.021 local terms energy: -159.500026 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -556.075381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338315 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.025 local terms energy: -152.060848 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -562.029589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338528 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.015 local terms energy: -154.051475 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -541.304348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431247 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -147.765 Base-Backbone interact. energy: 0.085 local terms energy: -142.433889 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.525 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -488.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621854 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -130.533 Base-Backbone interact. energy: 3.184 local terms energy: -136.141488 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -532.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.908194 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.005 local terms energy: -138.556013 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -477.622905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.131376 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.341 local terms energy: -135.534286 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 23.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -597.151854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364315 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.156 local terms energy: -163.099542 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -52.313 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -589.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750437 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.125 local terms energy: -163.890709 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -574.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471340 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.335847 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -575.444101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644626 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -156.594 Base-Backbone interact. energy: 0.717 local terms energy: -158.542880 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -566.210163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427320 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.016 local terms energy: -154.798086 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.947326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142429 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.002 local terms energy: -150.165426 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -549.602226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.966425 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.000 local terms energy: -150.564242 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -542.220167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.435544 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.013 local terms energy: -138.452209 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -480.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.510921 (E_RNA) where: Base-Base interactions energy: -352.705 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.161 local terms energy: -131.644140 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -465.682196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025319 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -140.646 Base-Backbone interact. energy: 1.099 local terms energy: -130.109819 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 23.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -595.054677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282037 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.043 local terms energy: -169.289131 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688963 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -161.766658 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -574.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380343 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.010 local terms energy: -157.948070 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -576.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973169 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.362197 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.285915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339520 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -161.722 Base-Backbone interact. energy: 0.287 local terms energy: -150.552446 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -557.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914198 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.006 local terms energy: -141.274232 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -48.643 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -552.891785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.891785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510952 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.157 local terms energy: -145.127027 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.350 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -543.737044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954659 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.013 local terms energy: -132.888704 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -48.700 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -478.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156749 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.066 local terms energy: -138.013991 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 22.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -468.999895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.999895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.623121 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -119.284 Base-Backbone interact. energy: 1.789 local terms energy: -125.484490 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -38.693 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -591.725278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370679 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.009 local terms energy: -166.173216 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.843 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.198392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482225 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.044 local terms energy: -166.560288 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -570.078856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284464 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.295 local terms energy: -156.278281 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -571.766797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993282 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -156.998 Base-Backbone interact. energy: 3.099 local terms energy: -156.538762 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -566.146306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561420 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.007 local terms energy: -144.380071 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.552 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -551.120392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375818 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.052 local terms energy: -142.508102 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -550.626864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718878 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.009 local terms energy: -144.732932 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -547.992711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131500 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.002 local terms energy: -152.848969 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.139 (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: 309 Temperature: 1.300000 Total energy: -454.277050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.277050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.041583 (E_RNA) where: Base-Base interactions energy: -347.110 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.246 local terms energy: -128.685949 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -484.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.516625 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -135.466 Base-Backbone interact. energy: 1.199 local terms energy: -129.329042 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.283 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -602.877101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014367 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.000 local terms energy: -170.266094 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.383 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.178985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299202 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.043 local terms energy: -168.130134 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -574.397243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752868 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.060 local terms energy: -162.752210 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -576.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546087 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.032 local terms energy: -159.069585 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.765 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -568.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236628 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -152.099279 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.613 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -557.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869089 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.002 local terms energy: -148.691202 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.926102 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.001 local terms energy: -153.279596 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -544.082188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406102 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.005 local terms energy: -150.119441 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -461.425661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.425661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.923005 (E_RNA) where: Base-Base interactions energy: -334.744 where: short stacking energy: -123.077 Base-Backbone interact. energy: 1.693 local terms energy: -132.871710 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -459.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316394 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.019 local terms energy: -120.032973 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 26.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -602.556764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780777 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.046 local terms energy: -172.973501 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -52.551 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: 311 Temperature: 0.950000 Total energy: -577.882240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995860 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.007 local terms energy: -145.210046 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.483 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -572.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925510 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.005 local terms energy: -156.699346 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -560.701886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027432 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.547 local terms energy: -153.238283 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.104955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644666 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.002 local terms energy: -154.694028 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -565.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921052 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.005 local terms energy: -164.562393 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.727 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -561.122493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242349 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.027 local terms energy: -149.393698 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -50.539 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -466.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291386 (E_RNA) where: Base-Base interactions energy: -335.476 where: short stacking energy: -127.856 Base-Backbone interact. energy: 0.519 local terms energy: -136.334300 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -550.396992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.396992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.501538 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.005 local terms energy: -147.317182 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -478.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.902080 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -145.851 Base-Backbone interact. energy: 0.189 local terms energy: -129.984198 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 30.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.465944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493738 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.015 local terms energy: -166.321675 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.398 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -588.221080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348938 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -155.943756 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -573.557466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682387 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.027 local terms energy: -162.166703 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -567.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737224 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.006 local terms energy: -154.361376 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -569.037867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286319 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.016 local terms energy: -156.749813 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498536 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.014 local terms energy: -159.061775 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.354 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -565.533153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772775 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.000 local terms energy: -153.935829 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.079 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -485.439767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.439767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.973733 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.322 local terms energy: -136.636710 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -527.234148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788574 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.000 local terms energy: -147.279220 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -454.063288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.063288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212967 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.091 local terms energy: -128.194496 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 28.150 (S_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: 313 Temperature: 0.900000 Total energy: -599.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960103 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.001 local terms energy: -163.288741 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725335 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.887346 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -568.437063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584004 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.043 local terms energy: -157.994320 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -582.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746741 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.165 local terms energy: -153.355026 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.065 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.147600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657253 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.170 local terms energy: -147.242562 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.673170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989562 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -139.691567 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -543.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777340 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.003 local terms energy: -147.244039 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -548.292955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510779 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.012 local terms energy: -136.650932 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.037 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -480.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.607115 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.361 local terms energy: -136.745111 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -462.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175157 (E_RNA) where: Base-Base interactions energy: -358.742 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.583 local terms energy: -132.837084 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 27.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -593.048397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312489 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.041 local terms energy: -163.984742 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -592.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975982 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.213094 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.854 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -582.752528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794142 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -155.555798 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.369 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -560.112231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279686 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.089 local terms energy: -149.719329 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -566.893221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228081 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.024 local terms energy: -162.849255 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -566.114748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375119 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.012 local terms energy: -153.571965 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -548.670110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845125 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.000 local terms energy: -143.848058 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -542.830205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558936 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.068 local terms energy: -154.808082 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 1.729 (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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.614396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145524 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -134.211 Base-Backbone interact. energy: 0.308 local terms energy: -130.447909 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -443.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.270835 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -140.152 Base-Backbone interact. energy: 0.243 local terms energy: -132.626751 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 26.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -594.632575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779637 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.196671 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -593.788878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986558 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.124 local terms energy: -167.490599 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.537087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680866 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -159.696176 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.027 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -571.369421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815790 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -157.670 Base-Backbone interact. energy: 0.717 local terms energy: -154.142549 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -544.211142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280635 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.487 local terms energy: -149.954701 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -564.404239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581843 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.001 local terms energy: -158.434510 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.432 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -549.236690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564545 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.002 local terms energy: -135.877008 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.294877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537935 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.001 local terms energy: -152.101492 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -490.710784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590358 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -140.507 Base-Backbone interact. energy: 0.562 local terms energy: -137.224844 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -445.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.004413 (E_RNA) where: Base-Base interactions energy: -343.211 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.056 local terms energy: -133.818803 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 29.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -592.763682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040487 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.009 local terms energy: -153.535395 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -590.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608363 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.005 local terms energy: -163.959949 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.152871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267654 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.005 local terms energy: -156.326047 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.970455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170511 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.025 local terms energy: -154.833101 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -566.671077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368312 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.240493 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -549.293220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399146 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.002 local terms energy: -136.624229 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -544.552980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131028 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.010 local terms energy: -144.094563 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -555.969853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524441 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.279 local terms energy: -150.833404 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -485.721614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.205659 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.001 local terms energy: -147.031513 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 25.484 (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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -474.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692298 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -125.991 Base-Backbone interact. energy: 0.369 local terms energy: -126.658505 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -590.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788822 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.003 local terms energy: -158.229033 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.742 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: 317 Temperature: 0.950000 Total energy: -586.478634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887798 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.000 local terms energy: -165.144123 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -585.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660944 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.122 local terms energy: -156.371482 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -578.586510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.672490 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.002 local terms energy: -154.073402 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.537 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -565.689662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815481 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.043 local terms energy: -152.181837 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.328 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -561.603761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054477 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.757 local terms energy: -152.966620 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -540.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.492692 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.002 local terms energy: -138.382840 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -46.900 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -556.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309007 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.481130 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -46.155 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -492.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238065 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.003 local terms energy: -145.514101 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 28.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -473.978415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630101 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.057 local terms energy: -135.043518 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -591.806278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907671 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.000 local terms energy: -167.967935 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.786232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.942610 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.042 local terms energy: -166.222305 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -582.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892870 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.016 local terms energy: -164.094839 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.595 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: 318 Temperature: 1.050000 Total energy: -569.205728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233835 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.002 local terms energy: -150.053864 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -47.687 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824125 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.003 local terms energy: -160.837155 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -556.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331993 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.003 local terms energy: -149.740725 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -543.642096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032595 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.000 local terms energy: -146.499861 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -541.839160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163214 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.004 local terms energy: -143.314224 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -487.080780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063088 (E_RNA) where: Base-Base interactions energy: -372.635 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.279 local terms energy: -140.148758 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 25.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -463.120892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.120892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.403371 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.111 local terms energy: -116.658111 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -593.078628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299349 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.008 local terms energy: -164.774560 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.822 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -593.179922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714836 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.001 local terms energy: -164.980361 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -578.123008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560043 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.005 local terms energy: -152.735887 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -569.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089416 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.010 local terms energy: -155.697644 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -560.972707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259406 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.005 local terms energy: -155.233489 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.398 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: 319 Temperature: 1.150000 Total energy: -549.818182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892669 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.165 local terms energy: -137.413760 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -545.945713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237763 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.002 local terms energy: -130.652243 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -539.883787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218029 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.487 local terms energy: -141.544422 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -44.120 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: 319 Temperature: 1.300000 Total energy: -462.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918735 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.003 local terms energy: -117.442443 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -6.888 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 24.555 (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: 319 Temperature: 1.350000 Total energy: -447.617342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.617342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.140114 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -122.814 Base-Backbone interact. energy: 1.699 local terms energy: -107.697068 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -33.063 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -582.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.092377 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -158.565834 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.493 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: 320 Temperature: 0.950000 Total energy: -589.210291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.453982 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.002 local terms energy: -155.169540 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.554 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -576.691828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217055 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.003 local terms energy: -156.517792 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.681 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -576.811633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897356 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.004 local terms energy: -154.012553 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -555.947445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474998 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.003 local terms energy: -150.528703 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -557.079102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361670 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.009 local terms energy: -148.245303 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.916 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -535.947962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499375 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.201 local terms energy: -144.541623 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -531.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.688875 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.011 local terms energy: -156.493498 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -468.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360791 (E_RNA) where: Base-Base interactions energy: -334.290 where: short stacking energy: -121.055 Base-Backbone interact. energy: 0.210 local terms energy: -141.280272 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 7.251 (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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -472.774969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.774969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360233 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.013 local terms energy: -127.742555 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 26.585 (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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -586.556829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628113 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.000 local terms energy: -159.214009 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.206 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.000574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336611 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.043 local terms energy: -163.637773 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -580.198097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400738 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.000 local terms energy: -156.086929 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -571.735685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152143 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.042 local terms energy: -149.596470 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.572719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.134800 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.589 local terms energy: -167.130979 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -50.774 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -557.418805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701591 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.006 local terms energy: -148.725415 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.313 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -553.602882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925426 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.015 local terms energy: -143.131466 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.316 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -543.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087831 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.293 local terms energy: -127.068201 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -46.972 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -490.187050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189620 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.841 local terms energy: -134.864425 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -459.885290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.885290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025216 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.338 local terms energy: -131.083651 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 24.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -599.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948646 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.000 local terms energy: -170.120212 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -581.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024641 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.635989 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.361 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549123 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.071509 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -575.583437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226943 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.396812 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.435 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: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -555.239179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440278 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.001 local terms energy: -147.985801 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -568.192055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922748 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.760220 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831039 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.001 local terms energy: -149.270419 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -554.652069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347341 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.050 local terms energy: -136.306251 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -500.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377920 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.402 local terms energy: -141.213239 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.406 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -466.755087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.755087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.691266 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.039 local terms energy: -128.561026 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 21.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.121977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.121977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220758 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.122 local terms energy: -169.304041 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.737760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.737760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659344 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -167.931983 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.130 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.815787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083118 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.096034 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -566.551683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021159 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.044 local terms energy: -144.527505 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -564.005315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318284 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.117462 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -555.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681645 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.832 local terms energy: -157.626158 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -47.026 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -559.752533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.249023 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.041 local terms energy: -152.274390 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -544.948579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077101 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.002 local terms energy: -144.886884 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -484.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431948 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -133.311 Base-Backbone interact. energy: -1.551 local terms energy: -141.405489 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -451.763557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.763557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712273 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.177 local terms energy: -116.890662 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 21.949 (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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.788679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923756 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.001 local terms energy: -164.274656 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.896 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -582.734429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048436 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.002 local terms energy: -163.130190 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -583.972787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325787 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.738410 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -569.164075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485690 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -146.452608 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -568.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367240 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.160 local terms energy: -145.553782 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -52.109 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -562.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689211 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.002 local terms energy: -149.151512 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.118 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: 324 Temperature: 1.200000 Total energy: -546.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788639 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.005 local terms energy: -138.353248 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -552.328065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789564 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.000 local terms energy: -148.727528 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -497.173397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705174 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -139.547 Base-Backbone interact. energy: 1.965 local terms energy: -144.316289 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -424.210540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.210540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678902 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.045 local terms energy: -127.878842 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 28.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -589.037060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094850 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.397026 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.120 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.475271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739427 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -164.685308 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -581.310393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461608 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.009 local terms energy: -166.795491 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -569.565824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860456 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.009 local terms energy: -152.684087 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.047 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -556.981804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186397 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.002 local terms energy: -145.360836 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437013 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.002 local terms energy: -150.697410 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -549.147275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467395 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.005 local terms energy: -147.929110 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -550.982614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215642 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.218 local terms energy: -148.331103 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -454.713823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840204 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.562 local terms energy: -122.381177 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.605 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -475.010533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759628 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.001 local terms energy: -139.993130 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 29.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.514533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.514533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689436 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -177.743396 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -50.573 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -579.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036896 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.590879 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.744 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -578.442413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488095 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.006 local terms energy: -157.996425 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732130 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.398127 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.362 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -555.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860794 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.005 local terms energy: -146.276931 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.022 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -562.837082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993367 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.000 local terms energy: -142.600150 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.892 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807723 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.001 local terms energy: -144.368058 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -527.985458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.424587 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.094 local terms energy: -140.643024 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -484.351938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290191 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.002 local terms energy: -136.796326 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 27.938 (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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -448.409479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671036 (E_RNA) where: Base-Base interactions energy: -335.643 where: short stacking energy: -116.864 Base-Backbone interact. energy: 1.841 local terms energy: -118.869404 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -599.225354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254273 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.007 local terms energy: -161.503015 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -587.365281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562398 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -157.419099 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -576.351011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598881 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.003 local terms energy: -159.176682 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -562.252868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611656 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.003 local terms energy: -138.857884 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -563.797595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007514 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.002 local terms energy: -154.001133 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.789 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.422760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865824 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.001 local terms energy: -155.470016 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -556.362886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.362886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.659836 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.575 local terms energy: -152.497982 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -563.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.676298 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -150.229602 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -483.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928979 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.001 local terms energy: -136.127201 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 24.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -447.408746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.408746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.712267 (E_RNA) where: Base-Base interactions energy: -325.392 where: short stacking energy: -112.181 Base-Backbone interact. energy: -1.758 local terms energy: -123.562086 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.254359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526225 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.000 local terms energy: -162.958082 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377503 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.961295 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -580.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518607 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.008 local terms energy: -151.770789 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -50.405 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: 328 Temperature: 1.050000 Total energy: -570.090434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387979 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.200304 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -48.192 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: 328 Temperature: 1.100000 Total energy: -559.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415333 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.003 local terms energy: -150.352668 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.017573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200066 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.003 local terms energy: -150.341668 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -569.286292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321521 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.148 local terms energy: -154.363582 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898104 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.003 local terms energy: -154.614813 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -479.686574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615551 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.009 local terms energy: -138.130855 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 25.929 (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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -445.670868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.670868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749925 (E_RNA) where: Base-Base interactions energy: -336.118 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.228 local terms energy: -110.403745 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -591.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766465 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.002 local terms energy: -167.875693 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -578.876329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412081 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.002 local terms energy: -163.606576 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -580.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614114 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.199 local terms energy: -156.191295 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -578.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142059 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.242 local terms energy: -160.193552 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.697 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: 329 Temperature: 1.100000 Total energy: -560.008015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439455 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.002 local terms energy: -155.226911 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -577.372806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540735 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.762027 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.323 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -566.045020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278590 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.281 local terms energy: -150.214053 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.330919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511988 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -151.372403 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -480.521267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.521267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389882 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.002 local terms energy: -134.226899 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 24.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -448.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.852776 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -121.760 Base-Backbone interact. energy: 1.157 local terms energy: -113.107095 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -37.088 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -590.723079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068610 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -166.090863 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -592.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033120 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.003 local terms energy: -158.907650 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.250 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -576.532088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645583 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.002 local terms energy: -152.911320 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -47.904 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -575.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588226 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.010 local terms energy: -155.524074 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -52.268 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -571.488129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780599 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -154.718797 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -560.910585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227511 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.001 local terms energy: -154.158057 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.471 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -557.754864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922334 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -140.498232 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.235 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -546.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246649 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.014 local terms energy: -145.655962 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -470.891901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.952252 (E_RNA) where: Base-Base interactions energy: -352.255 where: short stacking energy: -133.407 Base-Backbone interact. energy: 1.190 local terms energy: -146.887038 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 27.060 (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: 330 Temperature: 1.350000 Total energy: -438.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538077 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -109.583 Base-Backbone interact. energy: -0.178 local terms energy: -119.358308 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -601.234530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468095 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -163.870663 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.804519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089499 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.001 local terms energy: -160.499984 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.694 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.172065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380704 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.000 local terms energy: -168.490835 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -50.965 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -566.299841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567836 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -159.642 Base-Backbone interact. energy: 1.118 local terms energy: -154.640934 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.558025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785330 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.001 local terms energy: -152.516484 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -551.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747167 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.002 local terms energy: -149.114509 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -559.253890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613476 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.006 local terms energy: -158.272163 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -551.708074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912511 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.002 local terms energy: -149.902324 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.202 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -493.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178979 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.041 local terms energy: -148.603658 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 24.708 (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: 331 Temperature: 1.350000 Total energy: -472.584314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.584314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362140 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -130.218 Base-Backbone interact. energy: -3.495 local terms energy: -126.938399 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 7.778 (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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -598.539863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606238 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.239 local terms energy: -163.231758 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.235865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328920 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.041 local terms energy: -165.412997 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -581.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522531 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.000 local terms energy: -154.020809 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.437508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578267 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -156.157800 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.921 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -576.886843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027389 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -154.012863 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -549.986290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527740 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.002 local terms energy: -155.579430 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.541 (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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -552.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365820 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.000 local terms energy: -147.451749 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.232 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -540.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543690 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.001 local terms energy: -145.127978 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.892 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -482.477148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.199195 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -130.016 Base-Backbone interact. energy: 0.828 local terms energy: -129.663727 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -485.828231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537617 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.059 local terms energy: -127.796573 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 26.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -596.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099609 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.123 local terms energy: -168.469575 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -580.516294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698259 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.018 local terms energy: -150.607914 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -47.858 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.564475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848548 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.000 local terms energy: -150.200614 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789548 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.001 local terms energy: -161.188679 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -583.334000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380597 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.000 local terms energy: -160.573020 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -563.231263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900129 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.002 local terms energy: -154.154545 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.964 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -557.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555792 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.002 local terms energy: -152.187170 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -555.473593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540532 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.049 local terms energy: -152.960299 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -459.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569316 (E_RNA) where: Base-Base interactions energy: -336.623 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.266 local terms energy: -123.899245 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -482.954083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.954083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.228579 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.003 local terms energy: -139.774175 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 24.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -603.903293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108277 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.041 local terms energy: -166.365153 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.040 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.292798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486076 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.002 local terms energy: -164.373900 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.157 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -580.820242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923239 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.004 local terms energy: -160.392567 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -577.287014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160167 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.014 local terms energy: -166.892795 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.183 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -582.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502761 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.001 local terms energy: -162.329619 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.256 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -568.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224924 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.002 local terms energy: -149.383887 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.148 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -560.630871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.097198 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.127 local terms energy: -150.965667 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -543.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.210429 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.002 local terms energy: -146.215244 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -492.874773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270465 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.020 local terms energy: -143.175865 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 28.396 (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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -452.568998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.568998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.868392 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.759 local terms energy: -113.732184 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.651 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -596.480732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628866 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -163.638846 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -586.188974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668204 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.002 local terms energy: -166.267349 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.715 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842469 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.001 local terms energy: -170.641125 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -577.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101845 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.002 local terms energy: -156.878982 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.656198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106071 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.003 local terms energy: -164.443102 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.029 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -555.780476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889753 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.005 local terms energy: -152.270145 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.685 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -559.257469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447967 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -156.634 Base-Backbone interact. energy: 0.441 local terms energy: -146.626983 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -545.618638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.618638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061195 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.214 local terms energy: -139.782745 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.932009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.932009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489431 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.164 local terms energy: -121.801726 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 23.557 (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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -416.381314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.381314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246951 (E_RNA) where: Base-Base interactions energy: -307.092 where: short stacking energy: -112.293 Base-Backbone interact. energy: 5.121 local terms energy: -120.276554 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.258016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402770 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.659836 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.196 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.089513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259961 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.003 local terms energy: -165.693522 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.276 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: 336 Temperature: 1.000000 Total energy: -590.027835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269594 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.002 local terms energy: -166.387648 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517531 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.026 local terms energy: -157.480480 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -572.757811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392083 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.289 local terms energy: -149.701338 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -556.191682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898490 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.023 local terms energy: -154.466781 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -539.682713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.682713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422056 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.280 local terms energy: -133.541540 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -50.774 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -543.998923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.998923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699270 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.630 local terms energy: -138.571703 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.262 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -472.621378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.621378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705067 (E_RNA) where: Base-Base interactions energy: -357.890 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.236 local terms energy: -138.579139 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 24.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -434.856247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.856247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.753460 (E_RNA) where: Base-Base interactions energy: -326.768 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.628 local terms energy: -116.357758 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 8.897 (S_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: -591.739661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.223708 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.172 local terms energy: -167.628597 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -589.297921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353863 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.475458 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.632 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -581.063463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362380 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -158.205749 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -46.598 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820416 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.000 local terms energy: -153.660903 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.193 (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: 337 Temperature: 1.100000 Total energy: -565.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.183156 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.016 local terms energy: -153.747462 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -51.118 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -563.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996749 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.014 local terms energy: -145.002743 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.498 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -544.535595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696892 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.177 local terms energy: -153.606225 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -550.197816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452732 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -135.795385 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -450.838676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.838676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520062 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.020 local terms energy: -128.774213 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 25.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -435.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.158004 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -121.866 Base-Backbone interact. energy: 1.088 local terms energy: -115.798657 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -601.761055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809724 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.238 local terms energy: -164.644914 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.779 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.291668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540403 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.313 local terms energy: -163.642313 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.674057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897540 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.294 local terms energy: -163.567848 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -564.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475730 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.002 local terms energy: -157.562601 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -567.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365156 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.004 local terms energy: -151.212509 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.903 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -562.324261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589949 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.044 local terms energy: -153.787497 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -548.906747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259795 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.008 local terms energy: -146.676107 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -545.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770450 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.006 local terms energy: -137.424865 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -474.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177576 (E_RNA) where: Base-Base interactions energy: -350.668 where: short stacking energy: -131.941 Base-Backbone interact. energy: -1.109 local terms energy: -126.400401 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.434049 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.002 local terms energy: -134.646842 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 30.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -593.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705575 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.010 local terms energy: -167.906837 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -600.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334113 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -174.406707 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.665033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049108 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.240 local terms energy: -165.092788 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.066 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -582.127397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260214 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -155.624763 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.081 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -569.722336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019994 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.653309 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -564.451826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578843 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.017 local terms energy: -149.187623 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.979 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -556.301445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.301445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.429119 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.002 local terms energy: -136.890057 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -551.246599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539706 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.001 local terms energy: -137.493814 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.614 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -481.025438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.025438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507821 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -127.631 Base-Backbone interact. energy: 0.049 local terms energy: -122.524906 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -35.498 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -476.453061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.249688 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.000 local terms energy: -135.985454 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 24.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -588.532428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720102 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.004 local terms energy: -166.099451 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.823219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909679 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.044 local terms energy: -161.445034 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -584.892568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959525 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.508470 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -564.309272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645245 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.703893 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.527 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -562.277556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343509 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.004 local terms energy: -149.342602 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -546.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229422 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.003 local terms energy: -148.857017 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -46.137 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -545.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017010 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.213 local terms energy: -134.555830 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -49.590 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -549.671849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711878 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.001 local terms energy: -151.025938 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -455.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.124260 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.002 local terms energy: -126.723031 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 28.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -479.043980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311974 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -129.371 Base-Backbone interact. energy: -1.598 local terms energy: -126.792300 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.751071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911559 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.239 local terms energy: -168.167606 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.230 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -591.999016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143780 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -174.208538 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820822 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -151.097942 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -51.745 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: 341 Temperature: 1.050000 Total energy: -566.314393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531031 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -151.687958 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.081242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279275 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.165 local terms energy: -150.424516 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -538.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806256 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.221 local terms energy: -146.372680 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -535.712237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307013 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.001 local terms energy: -134.181885 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.012369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.752738 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.004 local terms energy: -149.103973 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.174 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -463.009516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179125 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.788 local terms energy: -139.214335 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 30.170 (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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -466.798362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.879934 (E_RNA) where: Base-Base interactions energy: -339.377 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.504 local terms energy: -129.999260 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.454290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812054 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.006 local terms energy: -166.666642 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -51.265 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.823473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300388 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.122 local terms energy: -172.892509 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -52.632 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -576.754118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945652 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.024 local terms energy: -158.589303 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -574.498695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697477 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.004 local terms energy: -160.016897 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.131 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -558.288592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.620536 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.213 local terms energy: -146.871928 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -566.113521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274384 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.746428 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -557.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.779126 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.001 local terms energy: -161.599761 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708715 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.054 local terms energy: -148.907796 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.772 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -435.895220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.895220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.349636 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -118.511 Base-Backbone interact. energy: -1.801 local terms energy: -111.068011 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -463.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.966602 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.015 local terms energy: -134.422782 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 30.950 (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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328328 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.013 local terms energy: -166.761375 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -593.397941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991310 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.012 local terms energy: -164.329894 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -586.376412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559190 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.002 local terms energy: -156.138061 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -567.865897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469568 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.014 local terms energy: -147.684970 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -586.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698312 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.002 local terms energy: -164.609060 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -547.442539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.442539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884087 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.002 local terms energy: -147.893896 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.225471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571255 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.212 local terms energy: -152.424388 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.601 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -540.969694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144971 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.046 local terms energy: -150.010398 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.263 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -488.661720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260315 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -139.010 Base-Backbone interact. energy: 0.942 local terms energy: -117.607146 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -452.029133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.029133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.284667 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.008 local terms energy: -117.124453 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.233371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371564 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.002 local terms energy: -165.463573 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.855 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: 344 Temperature: 0.950000 Total energy: -592.704354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708767 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -166.831 Base-Backbone interact. energy: 0.918 local terms energy: -159.109340 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -582.524834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.821032 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -162.732 Base-Backbone interact. energy: 0.278 local terms energy: -164.928756 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -569.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916044 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -152.467147 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -563.374961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608424 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.001 local terms energy: -144.546328 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -569.205272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526292 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.575 local terms energy: -150.840899 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.063 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -561.321032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566344 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.005 local terms energy: -148.284419 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.640 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -556.025915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098376 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.238 local terms energy: -154.509374 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -491.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.109198 (E_RNA) where: Base-Base interactions energy: -363.632 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.029 local terms energy: -128.447957 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -467.021405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.021405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526594 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -139.333 Base-Backbone interact. energy: 0.178 local terms energy: -128.248442 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 22.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -593.041149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.041149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274479 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.000 local terms energy: -160.319749 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.720937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944001 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.000 local terms energy: -171.834620 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -51.556 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -577.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034497 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -158.236 Base-Backbone interact. energy: 0.263 local terms energy: -163.122671 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.863 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -574.533553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621328 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.005 local terms energy: -149.892802 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -564.438678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123778 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.002 local terms energy: -155.967714 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -549.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271191 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.026 local terms energy: -153.988694 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -549.563528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191795 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.211 local terms energy: -145.349094 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.998 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -538.468768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668931 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.002 local terms energy: -133.232786 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -491.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.470554 (E_RNA) where: Base-Base interactions energy: -351.284 where: short stacking energy: -124.453 Base-Backbone interact. energy: 1.345 local terms energy: -142.531186 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -479.451830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963376 (E_RNA) where: Base-Base interactions energy: -363.544 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.045 local terms energy: -138.373781 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 22.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -600.568709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670872 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.050 local terms energy: -169.225346 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -594.478374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798586 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.004 local terms energy: -162.961346 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -580.192791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457750 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.116673 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -578.200029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629473 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.165 local terms energy: -162.714843 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -561.590193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309737 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.001 local terms energy: -151.785624 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -547.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490321 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.012 local terms energy: -145.225684 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -558.934855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201735 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -144.865765 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -540.657260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154853 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.001 local terms energy: -143.352366 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -487.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.854880 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.003 local terms energy: -155.260204 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -495.488705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010549 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -126.411 Base-Backbone interact. energy: 3.309 local terms energy: -139.838864 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.081 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -595.406291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520242 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.234806 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -594.738980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967220 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.000 local terms energy: -161.959258 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -584.117075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338863 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.005 local terms energy: -164.018967 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.795 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -574.436668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644021 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.041 local terms energy: -164.458364 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.562972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926085 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.001 local terms energy: -146.717175 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -549.901282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220494 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.002 local terms energy: -141.295542 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.319 (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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -560.306498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850148 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.010 local terms energy: -150.535036 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.407 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -556.711470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155641 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.086079 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.270 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -481.034276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.034276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812478 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.007 local terms energy: -138.093365 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 21.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -470.407155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.875124 (E_RNA) where: Base-Base interactions energy: -343.655 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.065 local terms energy: -129.155035 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 2.468 (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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -595.991355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140567 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.000 local terms energy: -167.991908 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.229738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416377 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.001 local terms energy: -169.099865 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -589.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466222 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.004 local terms energy: -158.950180 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.064 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -570.776988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972421 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -158.791 Base-Backbone interact. energy: 0.068 local terms energy: -153.808429 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -50.017 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -564.090227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506834 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.119317 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -569.118955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210404 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.001 local terms energy: -152.003406 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -543.345218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.587802 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.012 local terms energy: -140.026068 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -551.271739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312609 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.015 local terms energy: -139.097829 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.892 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -490.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930732 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.156 local terms energy: -134.356314 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 21.144 (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: 348 Temperature: 1.350000 Total energy: -484.387872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304267 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.230 local terms energy: -124.730246 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.329 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -590.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361136 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.002 local terms energy: -159.174943 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.358 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -583.487726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800336 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.348 local terms energy: -151.038086 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -583.733588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048616 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.292 local terms energy: -156.974350 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -563.342644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525987 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.044 local terms energy: -150.558183 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -48.669 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -563.024030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253395 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.005 local terms energy: -146.750378 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -560.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094036 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.003 local terms energy: -157.955506 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.151 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -560.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598882 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.003 local terms energy: -157.394682 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.800 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -543.841505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276033 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.203 local terms energy: -141.988081 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -48.604 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -469.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774459 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.003 local terms energy: -132.081747 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 21.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -469.828018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844959 (E_RNA) where: Base-Base interactions energy: -334.106 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.328 local terms energy: -140.410830 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -595.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376531 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.016 local terms energy: -164.077295 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -580.085614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182345 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.571717 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.500975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812615 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.000 local terms energy: -165.882233 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -572.733181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853001 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.018 local terms energy: -148.915304 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -552.097100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173237 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.159 local terms energy: -153.354697 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.223 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -560.182724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846470 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -161.803 Base-Backbone interact. energy: 0.437 local terms energy: -148.065520 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -51.383 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -544.857047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176710 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.122 local terms energy: -137.403303 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -49.768 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -545.946586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189503 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.045 local terms energy: -138.946922 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -481.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668298 (E_RNA) where: Base-Base interactions energy: -351.833 where: short stacking energy: -126.850 Base-Backbone interact. energy: 1.096 local terms energy: -134.931134 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -465.967749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564152 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.001 local terms energy: -135.543745 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 24.596 (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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -584.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667653 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.486242 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.450 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: 351 Temperature: 0.950000 Total energy: -588.409824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072315 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.198 local terms energy: -167.387997 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.211928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400733 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.002 local terms energy: -163.527877 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.564 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: 351 Temperature: 1.050000 Total energy: -567.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692966 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.019 local terms energy: -154.677778 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -561.058093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206742 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.006 local terms energy: -161.444033 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -563.942136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174892 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.021 local terms energy: -158.385833 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.100 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -552.017338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568615 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.026 local terms energy: -141.961297 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -536.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237226 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.004 local terms energy: -139.592819 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -480.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665258 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.986 local terms energy: -120.545622 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -32.602 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: 351 Temperature: 1.350000 Total energy: -472.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292964 (E_RNA) where: Base-Base interactions energy: -365.950 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.029 local terms energy: -134.313993 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 27.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -595.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542605 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.165 local terms energy: -158.237925 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.332 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498954 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -170.857096 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.296 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061628 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.851627 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -570.232045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757471 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.002 local terms energy: -159.499968 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.759 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.444535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752162 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.004 local terms energy: -159.910502 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -557.687770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255114 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.002 local terms energy: -160.758653 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.620 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: 352 Temperature: 1.200000 Total energy: -548.977142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.350270 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.039 local terms energy: -139.435305 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.119 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -534.619343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108439 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.001 local terms energy: -135.531237 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -46.945 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -472.366816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.367925 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.234 local terms energy: -112.686906 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -38.048 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -445.865457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.865457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.852165 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.076809 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 30.987 (S_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: 353 Temperature: 0.900000 Total energy: -597.588002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791448 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.002 local terms energy: -172.028178 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -51.139 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -588.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035391 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -166.574876 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.786693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010033 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.002 local terms energy: -164.099245 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.119 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: 353 Temperature: 1.050000 Total energy: -577.847385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918863 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.215 local terms energy: -156.450788 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.308 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: 353 Temperature: 1.100000 Total energy: -568.523664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886673 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.006 local terms energy: -151.983751 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.116 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -572.957419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190048 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.064 local terms energy: -156.902555 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -554.562766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147607 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.005 local terms energy: -148.933675 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -537.284269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904119 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.016 local terms energy: -142.598709 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -47.284 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -469.201496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.201496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.350457 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -127.070 Base-Backbone interact. energy: 1.440 local terms energy: -130.612521 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.492 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -445.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.938519 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.285 local terms energy: -135.017554 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 30.233 (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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -596.196018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375353 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.002 local terms energy: -165.306958 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.615 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -587.608000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760690 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.450078 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -593.152902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328906 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.279 local terms energy: -169.573562 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -572.125482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434785 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.016 local terms energy: -159.629636 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -564.934632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437381 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.070 local terms energy: -151.359897 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -561.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467362 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.002 local terms energy: -148.822443 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -542.430110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.819532 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.243 local terms energy: -132.278252 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -535.843373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.271247 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.002 local terms energy: -142.321729 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -465.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.770663 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.004 local terms energy: -143.060122 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 30.734 (S_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: 354 Temperature: 1.350000 Total energy: -456.112214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094436 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.702 local terms energy: -114.672734 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -593.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031856 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -159.642254 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -590.256960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627853 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.004 local terms energy: -170.556643 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.665 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -584.897853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255481 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.238 local terms energy: -160.386997 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.618290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124179 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.013 local terms energy: -161.115289 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -570.984129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.157749 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.001 local terms energy: -150.590364 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.914036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420679 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.020 local terms energy: -152.076904 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -560.114345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504635 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.003 local terms energy: -142.078525 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.460 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -548.805121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121793 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.005 local terms energy: -152.080265 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -473.386605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.386605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.240984 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.013 local terms energy: -143.118710 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 28.854 (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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -459.696364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.696364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027962 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -127.793 Base-Backbone interact. energy: 0.646 local terms energy: -117.884058 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947907 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.000 local terms energy: -170.174816 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -587.903451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118713 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.869047 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -583.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598701 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.616 local terms energy: -163.775383 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -583.163143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345825 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.000 local terms energy: -158.686631 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -50.173 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -562.369430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808716 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.015 local terms energy: -142.665750 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.563 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -555.352414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168994 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.061 local terms energy: -147.644469 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.892 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -551.486525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862673 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.002 local terms energy: -152.243902 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.335 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -535.477615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.477615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820743 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.006 local terms energy: -144.145229 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.343 (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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -472.776375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.776375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127952 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.006 local terms energy: -126.265210 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 25.352 (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: 356 Temperature: 1.350000 Total energy: -459.561648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.330972 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.083 local terms energy: -114.699089 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -596.595240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658840 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.721908 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.828 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.593367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710232 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.025463 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -574.789930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004037 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.156 local terms energy: -155.220013 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -559.230196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319622 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.245 local terms energy: -135.271500 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.155114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300563 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.002 local terms energy: -149.836168 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -50.394 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -551.912857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.912857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313395 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.001 local terms energy: -149.560556 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -547.619096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.619096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026689 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.157 local terms energy: -139.718318 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -539.536924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.536924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888357 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.013 local terms energy: -137.501336 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -476.697649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.171287 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.005 local terms energy: -130.926637 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 26.474 (S_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: 357 Temperature: 1.350000 Total energy: -483.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.154885 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -130.683 Base-Backbone interact. energy: 4.458 local terms energy: -135.270815 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -591.513557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682143 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.123 local terms energy: -162.310249 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -50.576 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: 358 Temperature: 0.950000 Total energy: -591.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597955 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.000 local terms energy: -162.503469 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.546 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -567.274787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554129 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -141.460268 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.043 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: 358 Temperature: 1.050000 Total energy: -568.050329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422496 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.045 local terms energy: -153.885142 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -48.536 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -568.989618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177178 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.000 local terms energy: -152.050989 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -559.882202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760487 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.518131 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -47.111 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -550.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536196 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.002 local terms energy: -145.191927 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.346 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -546.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013807 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.001 local terms energy: -145.092744 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.594 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -474.706778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383362 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -126.198 Base-Backbone interact. energy: 1.245 local terms energy: -124.338516 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -466.867861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602249 (E_RNA) where: Base-Base interactions energy: -375.043 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.003 local terms energy: -118.556645 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 26.734 (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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -595.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356876 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -167.541 Base-Backbone interact. energy: 0.837 local terms energy: -162.030520 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.345 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.402540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571938 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.000 local terms energy: -170.187156 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.196 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -582.367728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518708 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.003 local terms energy: -164.913248 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -580.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961719 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.063898 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.177 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -561.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413063 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.004 local terms energy: -154.627799 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -47.888 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -557.597697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891254 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.001 local terms energy: -152.957957 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -542.749995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976228 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.004 local terms energy: -141.951169 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.775 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -548.966273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274129 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.295 local terms energy: -145.101439 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -474.903402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.903402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.728865 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.137 local terms energy: -122.820443 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -471.876931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503639 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.004 local terms energy: -132.068392 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 22.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -604.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159382 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.399250 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.347 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -594.421887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.421887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618564 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.238 local terms energy: -160.237096 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.940017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032578 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.131829 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.804 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -566.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545665 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.114 local terms energy: -161.327753 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.571 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -569.663475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943101 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.005 local terms energy: -160.113275 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -557.268591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502959 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.001 local terms energy: -141.409210 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -557.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219346 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.003 local terms energy: -146.213266 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -47.353 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -546.929111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328314 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.064 local terms energy: -147.909600 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -450.129812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.129812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.792503 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.113 local terms energy: -133.435118 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 27.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -474.703757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.697052 (E_RNA) where: Base-Base interactions energy: -355.598 where: short stacking energy: -123.519 Base-Backbone interact. energy: 3.703 local terms energy: -123.802115 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.801612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992281 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.012 local terms energy: -159.141356 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.510543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014206 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.004 local terms energy: -164.803393 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.284 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.793159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084405 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.001 local terms energy: -155.525846 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.653 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -570.137536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409951 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.005 local terms energy: -156.988619 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -560.314977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596072 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.029 local terms energy: -148.173519 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -559.846082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237879 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.077 local terms energy: -152.962446 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.613 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -554.228942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386231 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.007 local terms energy: -144.469659 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -530.762486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286277 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.009 local terms energy: -145.942257 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -435.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.204556 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -133.818 Base-Backbone interact. energy: 0.686 local terms energy: -132.605879 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 29.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -454.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330263 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.784 local terms energy: -119.667961 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -596.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390130 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.002 local terms energy: -164.886615 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.543 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: 362 Temperature: 0.950000 Total energy: -585.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998374 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.003 local terms energy: -158.322299 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -582.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925542 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.005 local terms energy: -160.346014 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.232 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -574.638578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705210 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.014 local terms energy: -154.212627 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -564.449746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745397 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.057 local terms energy: -147.968830 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.294 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -558.314222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887645 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.005 local terms energy: -155.836862 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.670 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -552.666362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833633 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.241 local terms energy: -151.308427 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.898 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -558.236091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684332 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.001 local terms energy: -147.697330 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.898 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -475.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530398 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -125.533 Base-Backbone interact. energy: 2.153 local terms energy: -129.470437 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -456.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.782451 (E_RNA) where: Base-Base interactions energy: -342.136 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.146 local terms energy: -142.500360 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 28.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -595.506525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750680 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.075 local terms energy: -161.388719 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.583256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685439 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.003 local terms energy: -165.933436 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -585.769263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990155 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.000 local terms energy: -171.923670 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -571.758938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088206 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.006 local terms energy: -157.652327 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -574.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202787 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.002 local terms energy: -155.296604 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -47.904 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -559.115543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772790 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.004 local terms energy: -152.856650 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -559.703627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944208 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.002 local terms energy: -155.580967 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.908 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -543.207529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546227 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.003 local terms energy: -153.664772 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -462.756676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.958422 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -124.252 Base-Backbone interact. energy: 0.406 local terms energy: -127.780264 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -479.959366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.959366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838821 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -141.776 Base-Backbone interact. energy: 0.693 local terms energy: -145.853135 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 31.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -592.779821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006160 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.362 local terms energy: -163.856940 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -591.554369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711129 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.075 local terms energy: -164.313802 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.730 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -571.963368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484343 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.004 local terms energy: -154.446921 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -581.450538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884048 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.004 local terms energy: -159.775648 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.135 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -567.289175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889766 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.163 local terms energy: -156.977250 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.395 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -556.728353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020174 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.007 local terms energy: -146.528222 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.033361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330074 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.243 local terms energy: -150.711676 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -546.821001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279304 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.173 local terms energy: -141.003318 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.964 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: 364 Temperature: 1.300000 Total energy: -486.065413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.739536 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.002 local terms energy: -141.114491 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 27.674 (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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -484.918059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.437946 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -124.768 Base-Backbone interact. energy: 1.897 local terms energy: -134.337179 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -594.994454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285700 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.443108 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -582.377254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766451 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.012 local terms energy: -158.408016 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.868 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -577.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915124 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.000 local terms energy: -155.815946 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.415 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: 365 Temperature: 1.050000 Total energy: -583.612669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734503 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.249148 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.757170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097589 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.010 local terms energy: -151.796459 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.690266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783373 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.001 local terms energy: -150.638496 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -554.532027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674063 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.367 local terms energy: -154.687584 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.453 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -549.650446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111014 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.291 local terms energy: -145.642975 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -464.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230032 (E_RNA) where: Base-Base interactions energy: -346.372 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.002 local terms energy: -145.855944 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 27.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -453.296187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.886447 (E_RNA) where: Base-Base interactions energy: -331.092 where: short stacking energy: -122.611 Base-Backbone interact. energy: -1.048 local terms energy: -123.745557 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 2.590 (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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -601.984147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088981 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -167.366 Base-Backbone interact. energy: 0.899 local terms energy: -165.229247 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -579.736428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136914 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.013 local terms energy: -155.035594 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -581.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840911 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.480665 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.828 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -576.837891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068275 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.003 local terms energy: -148.529268 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228107 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -145.943543 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.089 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -566.518904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.870850 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.004 local terms energy: -150.140929 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -552.668122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815522 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.015 local terms energy: -136.279075 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -534.473090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.473090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056206 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.071 local terms energy: -133.594423 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -467.299296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.446678 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.005 local terms energy: -133.972045 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 24.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -463.714115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212809 (E_RNA) where: Base-Base interactions energy: -346.145 where: short stacking energy: -125.063 Base-Backbone interact. energy: 0.137 local terms energy: -120.204745 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -592.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479635 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.837102 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -580.013330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201521 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.000 local terms energy: -165.598330 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.188 (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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464009 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -169.500343 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -52.909 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172148 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -162.345141 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.194 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -566.959276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132278 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.014 local terms energy: -150.989487 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.690 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -566.029802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181593 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.000 local terms energy: -147.710511 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.279 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.514620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.867077 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.005 local terms energy: -151.166866 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -536.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086756 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.005 local terms energy: -140.592915 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.014 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: 367 Temperature: 1.300000 Total energy: -466.144389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.144389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.095631 (E_RNA) where: Base-Base interactions energy: -349.519 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.011 local terms energy: -139.566455 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 22.951 (S_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: 367 Temperature: 1.350000 Total energy: -469.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.380782 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -129.296 Base-Backbone interact. energy: 5.599 local terms energy: -126.368755 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -588.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910658 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.001 local terms energy: -162.204219 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.675 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: 368 Temperature: 0.950000 Total energy: -583.987166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058069 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.013 local terms energy: -162.278771 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.465 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -579.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439327 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.015 local terms energy: -161.681989 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -571.764070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080992 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.007 local terms energy: -165.142762 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.447 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -574.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653753 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.000 local terms energy: -166.777271 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -559.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044913 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.035 local terms energy: -154.147910 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -546.862551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281114 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.002 local terms energy: -147.182006 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.726 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -552.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.365474 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.007 local terms energy: -153.615324 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.327 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -472.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430695 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.701 local terms energy: -125.184344 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -471.836285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656349 (E_RNA) where: Base-Base interactions energy: -358.807 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.427 local terms energy: -138.421931 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 25.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -590.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025549 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.004 local terms energy: -162.617709 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -586.131142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445345 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.008 local terms energy: -158.830242 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -589.041750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218326 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.004 local terms energy: -168.824795 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.048 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: 369 Temperature: 1.050000 Total energy: -575.767229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.949405 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.010 local terms energy: -153.692211 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.586 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -567.108856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407499 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.644530 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -50.186 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -568.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427234 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.004 local terms energy: -155.382872 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -51.258 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: 369 Temperature: 1.200000 Total energy: -553.440216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.440216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879871 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.007 local terms energy: -143.517042 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -555.421612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.421612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934911 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.131 local terms energy: -140.099648 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -47.848 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: 369 Temperature: 1.300000 Total energy: -478.716833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.716833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.905205 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.510 local terms energy: -127.646337 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -36.213 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -461.512973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.796996 (E_RNA) where: Base-Base interactions energy: -357.751 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.099 local terms energy: -130.947364 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 27.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -586.140803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302535 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.714 local terms energy: -165.822507 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.526 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -591.061734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176296 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.002 local terms energy: -168.667531 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -52.546 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631262 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.004 local terms energy: -170.850286 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.707 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: 370 Temperature: 1.050000 Total energy: -579.580749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727489 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.002 local terms energy: -156.185499 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.269 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -571.652535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831548 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.010 local terms energy: -155.780793 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -558.517742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846767 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.000 local terms energy: -149.250410 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -47.726 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: 370 Temperature: 1.200000 Total energy: -546.496704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849213 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.001 local terms energy: -149.771500 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -543.821305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.821305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106136 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.021 local terms energy: -132.854206 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -47.663 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: 370 Temperature: 1.300000 Total energy: -498.304234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.260635 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -132.233 Base-Backbone interact. energy: 3.037 local terms energy: -135.604866 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -39.087 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -439.911978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.911978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.024758 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.048 local terms energy: -121.613695 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 19.113 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.198388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289515 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.006 local terms energy: -163.172615 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -589.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216981 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.000 local terms energy: -164.108463 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -586.874441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022063 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.000 local terms energy: -167.031211 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.422953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636309 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.282 local terms energy: -159.564748 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -562.497321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834575 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.227 local terms energy: -148.991365 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -568.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306703 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.239 local terms energy: -157.790070 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -562.206431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560686 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.003 local terms energy: -144.680366 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -552.487925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690466 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.002 local terms energy: -140.171285 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -474.143783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974531 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -116.276 Base-Backbone interact. energy: 0.097 local terms energy: -139.281314 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.831 (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: 371 Temperature: 1.350000 Total energy: -441.627043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.627043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.266877 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.015 local terms energy: -144.415793 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 26.640 (S_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: 372 Temperature: 0.900000 Total energy: -595.943537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185432 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.000 local terms energy: -160.943546 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.768 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -584.770050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889641 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.040 local terms energy: -165.741129 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.014976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070128 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.128 local terms energy: -162.853135 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.244181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386239 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.158217 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -566.697609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025208 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.002 local terms energy: -161.128296 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -560.887586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.050722 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.166234 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -556.931721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027661 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -142.113617 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -547.400987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612383 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.001 local terms energy: -138.905514 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -472.787515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285608 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -124.237 Base-Backbone interact. energy: 0.446 local terms energy: -120.841184 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.776 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -471.112369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.112369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054994 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.006 local terms energy: -146.647900 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 29.943 (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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -585.624290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187039 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.003 local terms energy: -164.609652 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.941 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -584.250199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491000 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -159.140 Base-Backbone interact. energy: 0.094 local terms energy: -164.083202 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -584.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523253 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.002 local terms energy: -162.989858 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.300 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.800598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979196 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.004 local terms energy: -166.140135 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.902 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.586798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.925012 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.014 local terms energy: -158.426495 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -561.114995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453994 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.026 local terms energy: -146.436766 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -559.365844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873785 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.011 local terms energy: -152.356932 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -51.503 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -552.612028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372865 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.004 local terms energy: -149.089956 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -494.176931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069000 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.811 local terms energy: -134.729453 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -451.650647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.650647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.957675 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.002 local terms energy: -105.860816 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -8.964 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 24.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -595.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329681 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -166.444224 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.596 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -590.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198120 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.002 local terms energy: -165.476578 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -585.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559049 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.006 local terms energy: -150.329265 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -49.729 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -579.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150231 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.005 local terms energy: -161.704347 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -51.943 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -570.665463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188194 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.003 local terms energy: -147.477005 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -48.837 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -560.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497724 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -144.167887 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -556.607580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860563 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.242 local terms energy: -135.742501 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.711 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -549.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573345 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -153.838 Base-Backbone interact. energy: 0.235 local terms energy: -152.641216 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.141 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -485.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.545754 (E_RNA) where: Base-Base interactions energy: -363.486 where: short stacking energy: -136.078 Base-Backbone interact. energy: 2.174 local terms energy: -125.233803 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -465.658015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909283 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.017 local terms energy: -138.281306 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 29.251 (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: 375 Temperature: 0.900000 Total energy: -597.315416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462239 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.771978 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -588.940977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376573 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.002 local terms energy: -171.135489 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -583.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707118 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.008 local terms energy: -157.633079 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.701 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.865323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979936 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.122 local terms energy: -162.236508 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -572.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804583 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.000 local terms energy: -150.451532 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.529968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098924 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.003 local terms energy: -153.541774 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.069 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -551.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.582337 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.002 local terms energy: -136.388283 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.424 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -550.736873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103564 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.043 local terms energy: -144.436482 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -486.880316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.880316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815159 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -131.601 Base-Backbone interact. energy: 0.716 local terms energy: -119.172429 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 3.935 (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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -492.597151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765795 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.001 local terms energy: -135.917336 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 24.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -594.294678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496485 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.003 local terms energy: -156.786586 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -583.544561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847225 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.003 local terms energy: -159.432769 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.117 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.173125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260068 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.143 local terms energy: -159.999629 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.411 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.074653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.074653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186920 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.003 local terms energy: -163.080277 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.085 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -580.493824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017936 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -158.088387 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -569.512933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.512933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854710 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.123 local terms energy: -151.984001 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -554.011427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552591 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.004 local terms energy: -153.763219 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -535.086342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.364299 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -148.585 Base-Backbone interact. energy: 1.979 local terms energy: -134.002512 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -47.646 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: 376 Temperature: 1.300000 Total energy: -453.095871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.425808 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.702 local terms energy: -129.081019 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 22.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -491.676591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597787 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -127.876 Base-Backbone interact. energy: 0.284 local terms energy: -129.625951 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -40.662 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -594.374477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915517 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.003 local terms energy: -172.378650 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.473 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -584.513335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581180 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.000 local terms energy: -162.467287 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.448 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -595.048531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193654 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.000 local terms energy: -159.168467 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.432 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: 377 Temperature: 1.050000 Total energy: -564.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611406 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.179 local terms energy: -152.357657 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -560.543568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876375 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.000 local terms energy: -152.271824 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.294 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -555.782568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011951 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -156.977 Base-Backbone interact. energy: 0.483 local terms energy: -148.117556 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.172329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312897 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.022 local terms energy: -161.914572 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -551.800323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209567 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.002 local terms energy: -143.919392 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -467.358951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.358951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814680 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.013 local terms energy: -133.423929 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 24.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -456.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601092 (E_RNA) where: Base-Base interactions energy: -332.333 where: short stacking energy: -126.635 Base-Backbone interact. energy: 1.308 local terms energy: -129.575941 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.077741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.077741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270685 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -169.209722 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.803999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973477 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.010 local terms energy: -154.631093 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.158 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: 378 Temperature: 1.000000 Total energy: -581.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060686 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.000 local terms energy: -163.327441 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.021 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -562.915266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226090 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.022 local terms energy: -149.739868 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.972592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091761 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.552588 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -561.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487496 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.008 local terms energy: -153.552022 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -550.533349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894164 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.163 local terms energy: -144.915492 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.150 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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -547.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276908 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.166 local terms energy: -149.254763 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -461.022743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.022743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.612140 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -123.496 Base-Backbone interact. energy: -0.730 local terms energy: -117.403096 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -478.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760751 (E_RNA) where: Base-Base interactions energy: -351.498 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.020 local terms energy: -146.242884 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 18.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -598.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284189 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.001 local terms energy: -169.558686 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -52.556 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.764890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785340 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.243460 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -576.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233491 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.004 local terms energy: -159.902973 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.168 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -568.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860065 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.043 local terms energy: -145.818978 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -568.470713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827205 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.045 local terms energy: -152.959228 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.784 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -557.125432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841336 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.001 local terms energy: -150.127292 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.075 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -553.354100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645321 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.003 local terms energy: -149.079455 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -483.277976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738175 (E_RNA) where: Base-Base interactions energy: -345.507 where: short stacking energy: -132.555 Base-Backbone interact. energy: 1.167 local terms energy: -140.398271 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 1.460 (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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -537.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924510 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.253 local terms energy: -139.133217 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.140 (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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -480.733239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.683983 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.013 local terms energy: -140.149673 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 19.951 (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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -597.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847569 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.002 local terms energy: -169.342261 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.487845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598798 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.042 local terms energy: -155.462931 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -52.397 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -573.756898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963885 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.002 local terms energy: -153.653133 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -576.007920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304790 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.217874 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -563.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868946 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.006 local terms energy: -155.601424 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -52.593 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -560.713258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981629 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.001 local terms energy: -145.640954 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.227 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -561.052025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336670 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.498 local terms energy: -154.992938 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.163 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -483.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.497411 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -130.828 Base-Backbone interact. energy: -1.566 local terms energy: -123.454575 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -528.155021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.155021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394914 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.009 local terms energy: -132.180831 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.941 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.898766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.898766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.194344 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.003 local terms energy: -145.460320 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 21.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941751 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -168.432096 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.702 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -581.716675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.028518 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.017 local terms energy: -158.706451 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.312 (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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -584.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331114 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -162.076883 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954729 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.014 local terms energy: -163.116431 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -568.713986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580692 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.044 local terms energy: -151.520304 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.328 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -567.628853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851521 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.002 local terms energy: -153.443808 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -552.823201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.823201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235370 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.011 local terms energy: -145.964636 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.895 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -532.139537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383234 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.036 local terms energy: -129.230422 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -49.657 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -474.790520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643830 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -135.234 Base-Backbone interact. energy: 1.464 local terms energy: -121.309834 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 2.853 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -469.962860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.962860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583765 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.770 local terms energy: -134.055446 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 27.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -595.720385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033778 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.007 local terms energy: -167.631213 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -590.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164808 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.124 local terms energy: -166.616589 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.658 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: 382 Temperature: 1.000000 Total energy: -583.090893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412260 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.004 local terms energy: -153.534201 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.146212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322052 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -159.526552 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -49.645 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.993290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175142 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.015 local terms energy: -153.829699 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -560.641713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062925 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.585097 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.330 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -548.534625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839851 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.032 local terms energy: -153.889117 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -540.411762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795221 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.006 local terms energy: -137.492526 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -479.749159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.334218 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -128.622 Base-Backbone interact. energy: 3.456 local terms energy: -127.548338 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -466.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.405830 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.601776 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 22.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -592.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094167 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.046 local terms energy: -172.175583 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323052 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.005 local terms energy: -171.656107 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.520533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879509 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.001 local terms energy: -162.807190 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -574.232543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575646 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.002 local terms energy: -157.959215 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.999 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: 383 Temperature: 1.100000 Total energy: -557.470871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574632 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.595 local terms energy: -150.808163 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.318064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480280 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.123 local terms energy: -151.676788 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -51.224 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -547.677214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843559 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.006 local terms energy: -143.309736 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -47.020 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -541.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299080 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.004 local terms energy: -149.684788 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -47.163 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -454.128880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.516939 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.657 local terms energy: -116.258964 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -449.804085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.804085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.929995 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.007 local terms energy: -133.600271 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 26.126 (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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.262085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629984 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.308 local terms energy: -168.867163 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.815 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.238159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630017 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.403 local terms energy: -167.003162 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.295449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793174 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.004 local terms energy: -156.356968 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -572.523579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657368 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.000 local terms energy: -152.011515 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.387 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -559.127336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050507 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.000 local terms energy: -139.689182 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -562.784593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924216 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.045 local terms energy: -150.336670 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -556.184534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447805 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.000 local terms energy: -148.129406 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.661 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -547.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.646869 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.281 local terms energy: -143.874198 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.723 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.114424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.114424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.109195 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.001 local terms energy: -137.593577 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 17.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -449.056869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.056869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.324668 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.038 local terms energy: -122.301517 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -593.737317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061504 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.002 local terms energy: -167.885659 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -582.076568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265906 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.007 local terms energy: -157.703209 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.493938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861715 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.002 local terms energy: -164.215551 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.861 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -570.269243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.589523 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.002 local terms energy: -156.146581 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.172379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502716 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.010 local terms energy: -153.395185 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.443 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -563.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566413 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.889946 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -545.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603854 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.121 local terms energy: -150.470722 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.933 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -536.535325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.535325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.003291 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.014 local terms energy: -151.165727 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.009 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: 385 Temperature: 1.300000 Total energy: -485.648995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.648995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324818 (E_RNA) where: Base-Base interactions energy: -362.347 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.001 local terms energy: -140.976744 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 17.676 (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: 385 Temperature: 1.350000 Total energy: -452.745820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.739180 (E_RNA) where: Base-Base interactions energy: -324.445 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.005 local terms energy: -134.288969 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 5.993 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -601.355915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608292 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.384142 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.252098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511060 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.001 local terms energy: -159.313879 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -582.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128973 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.399 local terms energy: -159.429183 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814289 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.001 local terms energy: -163.907692 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -566.155398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707170 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.123 local terms energy: -160.452607 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -554.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697962 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.216 local terms energy: -140.675258 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.683721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042392 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.003 local terms energy: -135.996220 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -532.640233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032952 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.001 local terms energy: -125.258180 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.000 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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -479.554346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.554346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.944977 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.001 local terms energy: -152.383250 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 16.391 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -448.372332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.372332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.805430 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -126.853 Base-Backbone interact. energy: 1.919 local terms energy: -118.754822 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -592.219527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330555 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -166.501740 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.331 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -586.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499734 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.013 local terms energy: -161.877157 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.109 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.537751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.537751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599688 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -152.689049 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.189 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.923136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104036 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.030 local terms energy: -164.561223 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.897864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164289 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.000 local terms energy: -155.399902 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.022 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -559.041714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301564 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.004 local terms energy: -152.792547 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -548.668325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.668325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034101 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.122 local terms energy: -140.830033 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -477.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381099 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.579 local terms energy: -130.047685 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -529.322904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604475 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.007 local terms energy: -132.895916 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -473.488199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.488199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830147 (E_RNA) where: Base-Base interactions energy: -351.973 where: short stacking energy: -128.014 Base-Backbone interact. energy: 2.653 local terms energy: -128.510037 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -600.472529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731160 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.119799 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -583.443613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816202 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.000 local terms energy: -165.816236 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -577.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638471 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.005 local terms energy: -163.011697 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -569.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617788 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.534 local terms energy: -150.029675 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -564.583465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842754 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.007 local terms energy: -151.142876 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -562.190692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311598 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.043 local terms energy: -139.559348 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -552.824431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934450 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.002 local terms energy: -136.299603 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -48.046 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -495.141666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.141666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421662 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.001 local terms energy: -137.171666 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 20.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -480.630101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.630101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315330 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -129.530 Base-Backbone interact. energy: 1.022 local terms energy: -134.448205 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -523.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.159978 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.039 local terms energy: -137.862628 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.489 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.755631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085179 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.290 local terms energy: -168.400716 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -49.859 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.813313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109327 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.004 local terms energy: -160.986515 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.866 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -581.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151362 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.673371 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -571.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801427 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.001 local terms energy: -157.395547 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204189 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.002 local terms energy: -161.865226 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -560.270259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510633 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.396695 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.677 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.422376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741309 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -150.861 Base-Backbone interact. energy: 0.230 local terms energy: -158.795983 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -50.243 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -485.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.527404 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.001 local terms energy: -140.677779 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 20.761 (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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -474.223083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.223083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393261 (E_RNA) where: Base-Base interactions energy: -343.865 where: short stacking energy: -125.452 Base-Backbone interact. energy: 0.573 local terms energy: -133.101159 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.321 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -536.037945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558430 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -151.532 Base-Backbone interact. energy: 0.495 local terms energy: -138.220447 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.311 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -592.537440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550007 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.090814 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -590.669720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742558 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.000 local terms energy: -162.032899 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -583.151860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264490 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.000 local terms energy: -161.519826 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -567.151324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542151 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.003 local terms energy: -151.853889 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.419 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.611426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928418 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.044 local terms energy: -164.328846 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -566.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969850 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.003 local terms energy: -162.641983 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -555.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541106 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.001 local terms energy: -147.982845 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.151 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: 390 Temperature: 1.250000 Total energy: -472.629529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401011 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.002 local terms energy: -132.875449 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 17.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -536.119891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721252 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.011 local terms energy: -139.288774 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -43.865 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -459.550365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.550365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.834156 (E_RNA) where: Base-Base interactions energy: -339.947 where: short stacking energy: -131.131 Base-Backbone interact. energy: 0.164 local terms energy: -122.052072 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.911028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165742 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.158 local terms energy: -172.272001 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -590.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437052 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.308687 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.643 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -590.534919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650541 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.002 local terms energy: -166.291911 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -588.567600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045184 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.004 local terms energy: -165.920723 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381152 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.003 local terms energy: -154.775399 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -553.243495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521750 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.575 local terms energy: -143.485881 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -51.908 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.575071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710534 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.289 local terms energy: -149.002774 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.343 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -529.986944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612649 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.003 local terms energy: -150.761661 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -462.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004541 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.133 local terms energy: -118.997393 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 25.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -465.380860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160234 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.525 local terms energy: -126.661491 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.779 (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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -594.254460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483529 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.330749 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.823 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: 392 Temperature: 0.950000 Total energy: -603.315035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447236 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.002 local terms energy: -167.819864 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -587.915008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395416 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.002 local terms energy: -170.090297 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -575.463400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774328 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.009 local terms energy: -162.675707 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -568.857970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183761 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.002 local terms energy: -155.377575 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.765 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -572.425333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881279 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -153.526461 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -550.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286923 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.005 local terms energy: -148.159410 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.304 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -549.129093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373930 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.002 local terms energy: -147.104850 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -435.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.519773 (E_RNA) where: Base-Base interactions energy: -325.914 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.862 local terms energy: -112.743967 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -451.815802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.815802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.286546 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.143 local terms energy: -124.857660 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 22.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -594.813443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989912 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.002 local terms energy: -154.938925 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -592.306896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537476 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -168.763033 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729830 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.009 local terms energy: -165.583396 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.826 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -574.175768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452395 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.673663 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.672 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -567.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478610 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.001 local terms energy: -152.879182 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -565.549333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824180 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.001 local terms energy: -146.103642 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -48.176 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -533.743121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155752 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.023 local terms energy: -142.935319 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -545.728956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109592 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.002 local terms energy: -147.939354 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -442.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881004 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -128.743 Base-Backbone interact. energy: -1.562 local terms energy: -113.242862 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -471.369884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.888601 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.004 local terms energy: -125.963653 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 27.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.235561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414622 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.000 local terms energy: -176.236602 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -51.412 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -592.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320549 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.000 local terms energy: -161.616858 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.562 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -581.799674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988021 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.044 local terms energy: -155.200978 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.453 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -581.784392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095617 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.003 local terms energy: -161.557542 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -563.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980525 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.780516 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.197 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.887440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083290 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.003 local terms energy: -146.351870 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -46.919 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -566.009231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313927 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.158 local terms energy: -159.323603 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -543.832504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215677 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.006 local terms energy: -139.039212 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -480.572961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.376293 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.518 local terms energy: -139.151310 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 20.803 (S_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: 394 Temperature: 1.350000 Total energy: -433.681603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.574366 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.710 local terms energy: -105.681293 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -596.974448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194399 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -164.973729 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -47.538 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -591.352831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504551 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.955649 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.963341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372871 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.280 local terms energy: -162.315961 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -571.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774913 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.001 local terms energy: -145.746323 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.175 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -566.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125629 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.005 local terms energy: -159.608686 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -557.216789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315632 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.104565 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.727 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -547.599495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016513 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.002 local terms energy: -146.733069 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.026 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -534.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956344 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.001 local terms energy: -144.213490 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.875 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: 395 Temperature: 1.300000 Total energy: -485.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.832430 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -137.215 Base-Backbone interact. energy: 0.536 local terms energy: -144.877010 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 23.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -426.374704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.374704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.477042 (E_RNA) where: Base-Base interactions energy: -320.051 where: short stacking energy: -112.082 Base-Backbone interact. energy: 1.092 local terms energy: -109.517878 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -598.975867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152497 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.002 local terms energy: -163.711362 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -589.246080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447369 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.000 local terms energy: -161.692436 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -584.861721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130902 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.566866 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.029 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -577.598682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879635 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.584570 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -51.250 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -567.071400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926228 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.099542 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932432 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.128 local terms energy: -151.673315 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -545.928155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132322 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.123 local terms energy: -145.861693 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -549.023476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133776 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.002 local terms energy: -142.959681 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -50.277 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -472.695299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.695299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065207 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.044 local terms energy: -137.843602 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 22.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -427.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.472561 (E_RNA) where: Base-Base interactions energy: -318.776 where: short stacking energy: -116.813 Base-Backbone interact. energy: 1.924 local terms energy: -114.621242 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -597.163389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394787 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.254 local terms energy: -161.681780 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -51.681 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: 397 Temperature: 0.950000 Total energy: -592.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526203 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.000 local terms energy: -160.114891 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -585.969497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407239 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.010 local terms energy: -160.522350 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -582.147349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521828 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.778949 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -560.409795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.801302 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.297 local terms energy: -152.375397 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.979 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: 397 Temperature: 1.150000 Total energy: -562.042474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599437 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.158 local terms energy: -140.843620 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -543.220379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712297 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.002 local terms energy: -141.235668 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.463 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -545.907122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491668 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.005 local terms energy: -140.073632 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -471.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194102 (E_RNA) where: Base-Base interactions energy: -360.876 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.008 local terms energy: -134.310043 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 23.387 (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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -425.767896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.575109 (E_RNA) where: Base-Base interactions energy: -317.391 where: short stacking energy: -110.194 Base-Backbone interact. energy: -1.126 local terms energy: -114.057517 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 6.807 (S_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: 398 Temperature: 0.900000 Total energy: -602.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448248 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.615742 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -592.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383502 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.002 local terms energy: -169.988368 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -582.289667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410203 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -162.249892 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.414408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733476 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.687072 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -561.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207120 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.003 local terms energy: -147.120619 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -50.459 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -556.611143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108058 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.006 local terms energy: -153.878812 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796344 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.005 local terms energy: -139.633855 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -48.751 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -548.101713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552062 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.003 local terms energy: -147.789193 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.124 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -470.258340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.866939 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.004 local terms energy: -140.634387 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 21.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -448.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965381 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -117.298 Base-Backbone interact. energy: -1.331 local terms energy: -116.501201 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -589.810620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923480 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -168.251 Base-Backbone interact. energy: 0.046 local terms energy: -156.665665 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.822 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: 399 Temperature: 0.950000 Total energy: -585.029351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352046 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.042 local terms energy: -159.889520 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.805 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621337 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.004 local terms energy: -162.197282 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -573.409904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801663 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.184 local terms energy: -154.095216 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -569.019225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330749 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.214 local terms energy: -163.744087 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.409 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: 399 Temperature: 1.150000 Total energy: -552.995793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666596 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.157 local terms energy: -148.245821 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -548.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809127 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.002 local terms energy: -148.901802 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -551.836029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108159 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.123 local terms energy: -155.473520 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.125 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -465.624077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.624077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970462 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.303 local terms energy: -131.664838 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 24.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -482.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555184 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -128.863 Base-Backbone interact. energy: 0.153 local terms energy: -112.323921 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -583.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365290 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.001 local terms energy: -158.537293 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.686 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -591.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861280 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.003 local terms energy: -159.597577 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -581.132320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681327 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.290 local terms energy: -161.896841 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.631 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -573.864810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221938 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.021 local terms energy: -157.117915 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -574.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957511 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.016 local terms energy: -158.843213 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.716 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -568.253735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712540 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.004 local terms energy: -147.355878 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -549.582952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210680 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.167 local terms energy: -149.740266 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.592 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.579658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947370 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.003 local terms energy: -142.961769 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.209 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -485.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159545 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -131.617 Base-Backbone interact. energy: -1.761 local terms energy: -129.686396 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -471.179358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.179358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422716 (E_RNA) where: Base-Base interactions energy: -359.813 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.003 local terms energy: -134.010722 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 22.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -587.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996875 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.518029 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -591.380558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616074 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.285 local terms energy: -163.734821 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -583.108904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357755 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.003 local terms energy: -168.547321 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.303705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399413 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.394616 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.280 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -566.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015303 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.006 local terms energy: -145.568591 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.332 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -570.571046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777092 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.001 local terms energy: -152.365127 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -553.371085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711889 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.006 local terms energy: -157.928393 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.732 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -555.328505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.721753 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.009 local terms energy: -154.930631 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.175 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -488.432660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.432660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.998426 (E_RNA) where: Base-Base interactions energy: -361.370 where: short stacking energy: -128.976 Base-Backbone interact. energy: 1.052 local terms energy: -129.679845 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.566 (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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -454.781431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.781431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.390869 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.004 local terms energy: -126.896135 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 22.609 (S_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: 402 Temperature: 0.900000 Total energy: -593.545774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707404 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -164.754670 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607951 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.001 local terms energy: -164.162522 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.415724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441704 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.600452 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -578.325274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621488 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.003 local terms energy: -159.089802 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -565.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591001 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.010 local terms energy: -157.173250 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.972 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.150806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254912 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.001 local terms energy: -158.209253 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -552.390846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671118 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.123 local terms energy: -130.239851 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -543.258702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.605189 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.019 local terms energy: -143.924495 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.310 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -477.336983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453345 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.225 local terms energy: -115.168234 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.866 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -424.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.871577 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.684 local terms energy: -126.999231 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 17.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.055034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300662 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -159.968220 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -52.936 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: 403 Temperature: 0.950000 Total energy: -600.073348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431316 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.000 local terms energy: -161.118150 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.509 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -584.959081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221993 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.001 local terms energy: -162.912076 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -574.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588674 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.004 local terms energy: -155.597830 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -575.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829885 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.005 local terms energy: -157.962381 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -558.552346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868859 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.001 local terms energy: -145.451463 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.121 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.491930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766686 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.002 local terms energy: -152.247676 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.764 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: 403 Temperature: 1.250000 Total energy: -535.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944671 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.004 local terms energy: -141.770137 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -487.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629741 (E_RNA) where: Base-Base interactions energy: -355.910 where: short stacking energy: -131.526 Base-Backbone interact. energy: 0.033 local terms energy: -132.752384 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.372 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -424.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354995 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -126.695 Base-Backbone interact. energy: -0.011 local terms energy: -114.538459 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 19.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -594.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097873 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.046 local terms energy: -168.517743 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.402 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.327822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452068 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.000 local terms energy: -166.283937 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -582.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648349 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.041 local terms energy: -152.080337 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -564.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481689 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.002 local terms energy: -140.874801 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -45.386 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -572.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005096 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.004 local terms energy: -151.283422 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -565.765236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506045 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.002 local terms energy: -148.299770 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.220 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -550.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.720540 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.001 local terms energy: -149.463909 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.458 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -542.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.762993 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.008 local terms energy: -148.689028 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -471.153997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976432 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -138.888 Base-Backbone interact. energy: 1.901 local terms energy: -94.240981 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -33.082 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: 404 Temperature: 1.350000 Total energy: -462.410022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.410022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.109988 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.005 local terms energy: -139.728989 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 21.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -601.960214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105350 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -168.962267 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -51.470 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -592.667667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026454 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.462 local terms energy: -157.832310 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -578.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584967 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.005 local terms energy: -153.447375 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -576.993135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251513 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.002 local terms energy: -161.357042 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.508 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: 405 Temperature: 1.100000 Total energy: -571.566836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743201 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.000 local terms energy: -158.369358 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.882157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221560 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.005 local terms energy: -157.125046 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -558.902067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392725 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.001 local terms energy: -149.852535 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -549.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962732 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.003 local terms energy: -148.081047 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -452.369162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.369162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931107 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -118.335 Base-Backbone interact. energy: 0.527 local terms energy: -120.092176 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -476.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.035914 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.001 local terms energy: -133.759146 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 24.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.997202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071247 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.592697 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.886 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.902461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179879 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.038 local terms energy: -164.640304 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -574.522620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766963 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.014 local terms energy: -158.468463 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -570.706030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329111 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.327 local terms energy: -154.311813 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.545 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -566.268186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425021 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.005 local terms energy: -144.756472 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.795 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -564.736219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150598 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.002 local terms energy: -160.647303 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -557.597975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738660 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.004 local terms energy: -141.553105 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -542.846828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.846828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089273 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.011 local terms energy: -137.031535 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -484.173696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.173696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900587 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.016 local terms energy: -141.962647 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 20.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -461.450632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059695 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.903 local terms energy: -113.857239 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 6.609 (S_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: 407 Temperature: 0.900000 Total energy: -596.913989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392760 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.000 local terms energy: -167.479094 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.882 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -594.443210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656661 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.480401 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.557 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -580.268252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472615 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.001 local terms energy: -160.953801 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -576.356039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449499 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.001 local terms energy: -153.454849 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.711364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945489 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.590 local terms energy: -151.920106 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -566.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567135 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.002 local terms energy: -161.231100 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -558.697602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200583 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.041 local terms energy: -148.234787 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -538.767076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.767076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320162 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.002 local terms energy: -136.108593 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -481.799145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.799145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751483 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.004 local terms energy: -135.832873 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 21.952 (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: 407 Temperature: 1.350000 Total energy: -462.954517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.954517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892441 (E_RNA) where: Base-Base interactions energy: -342.774 where: short stacking energy: -117.411 Base-Backbone interact. energy: 1.456 local terms energy: -122.574849 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -36.088 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -591.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360356 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.008 local terms energy: -167.587631 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.596785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884989 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -166.168626 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -579.201137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729407 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.015 local terms energy: -154.717677 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -576.591507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707957 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.002 local terms energy: -151.365033 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.287 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -586.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984952 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.544996 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.423969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951627 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.005 local terms energy: -157.150730 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.048 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -550.254737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416132 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.004 local terms energy: -149.112451 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -51.092 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -564.254500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376727 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.241 local terms energy: -162.146100 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.854 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -504.630856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505190 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.009 local terms energy: -140.124358 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 21.874 (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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -466.949786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910388 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.440 local terms energy: -122.890688 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -594.077848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459243 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.001 local terms energy: -166.264335 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.622 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -585.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293844 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -159.983060 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.565 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -574.725203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110412 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.002 local terms energy: -156.487440 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.969 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: 409 Temperature: 1.050000 Total energy: -582.767767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.171175 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -158.421434 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -575.973659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.442414 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.042 local terms energy: -160.799043 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.412 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257216 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.211 local terms energy: -153.524256 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -557.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.157272 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.000 local terms energy: -149.789881 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.784621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082147 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.002 local terms energy: -149.038646 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -486.307771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.307771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.105745 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.010 local terms energy: -127.113446 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -474.138056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.683567 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -131.005 Base-Backbone interact. energy: 1.579 local terms energy: -120.724298 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -598.017157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062381 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -163.917377 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -50.955 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -581.956609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070384 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -155.993411 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -588.557764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680921 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.002 local terms energy: -160.739887 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -567.687162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906934 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.003 local terms energy: -157.501603 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -569.797056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973914 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.002 local terms energy: -150.955111 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.789 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -556.323904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681265 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.044 local terms energy: -143.741781 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.788711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.969814 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.000 local terms energy: -161.274537 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -561.424118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079682 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.006 local terms energy: -150.792660 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.556 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -464.714601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787610 (E_RNA) where: Base-Base interactions energy: -365.657 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.044 local terms energy: -123.086999 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 24.073 (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: 410 Temperature: 1.350000 Total energy: -447.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506969 (E_RNA) where: Base-Base interactions energy: -327.736 where: short stacking energy: -123.160 Base-Backbone interact. energy: 1.261 local terms energy: -127.032537 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -593.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630721 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -166.962956 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.416 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.617251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775735 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -158.760914 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -578.698736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965431 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.239 local terms energy: -159.984586 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.996 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: 411 Temperature: 1.050000 Total energy: -561.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363430 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.000 local terms energy: -155.834178 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -49.641 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: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -579.302635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682354 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -152.197165 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -561.903660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448691 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.014 local terms energy: -158.290863 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.637 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384746 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.005 local terms energy: -151.674991 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -545.361676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626199 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.002 local terms energy: -154.466834 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -479.304055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.229327 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.172 local terms energy: -134.688486 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 24.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -442.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.758238 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.199 local terms energy: -116.498279 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -594.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319081 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.008 local terms energy: -161.792324 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796494 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -164.785137 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.759 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -569.094999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750215 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.017 local terms energy: -156.550843 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.420708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590952 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.436409 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -562.813866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912792 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -138.789342 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.759 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -564.843118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022139 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.001 local terms energy: -146.109038 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -551.794569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277507 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.030 local terms energy: -147.207302 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -551.419262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503963 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -158.726 Base-Backbone interact. energy: 0.017 local terms energy: -146.413747 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.636 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: 412 Temperature: 1.300000 Total energy: -479.707610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970077 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.106 local terms energy: -132.073603 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 22.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -464.408600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.597581 (E_RNA) where: Base-Base interactions energy: -337.480 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.185 local terms energy: -130.301963 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -600.585008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773850 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -172.944038 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.903 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.835745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098880 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.007 local terms energy: -167.572752 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -576.649903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014102 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.012 local terms energy: -156.986722 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.753506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092977 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.003 local terms energy: -159.274440 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.138 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -560.406654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868314 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.022 local terms energy: -144.295553 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -47.161 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368304 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.001 local terms energy: -146.388152 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -551.359789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591756 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.011 local terms energy: -140.417948 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -552.279268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976183 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.023 local terms energy: -140.889299 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -486.234366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482752 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.003 local terms energy: -137.932422 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 22.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -469.223372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120414 (E_RNA) where: Base-Base interactions energy: -345.002 where: short stacking energy: -128.601 Base-Backbone interact. energy: -0.072 local terms energy: -128.046792 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 3.897 (S_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: 414 Temperature: 0.900000 Total energy: -597.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010990 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -160.557178 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.238 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: 414 Temperature: 0.950000 Total energy: -583.154023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222871 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.012 local terms energy: -160.794090 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.147 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: 414 Temperature: 1.000000 Total energy: -590.461860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613055 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.000 local terms energy: -161.602689 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -570.913612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425452 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.008 local terms energy: -156.492000 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.671 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -558.296642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399378 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.001 local terms energy: -152.552729 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884836 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.198 local terms energy: -164.639631 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -542.291781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.712133 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.001 local terms energy: -142.543785 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.143 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -563.380423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575783 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.046 local terms energy: -158.405853 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.091 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -478.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609198 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -128.856 Base-Backbone interact. energy: -1.171 local terms energy: -130.022159 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -443.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310922 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.212 local terms energy: -122.760022 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 24.116 (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: 415 Temperature: 0.900000 Total energy: -604.772236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905877 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.000 local terms energy: -171.352595 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.975 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -593.249540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539707 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.122 local terms energy: -167.556625 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.882 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.535503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707932 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.000 local terms energy: -164.366273 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -50.776 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -574.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054785 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.163 local terms energy: -154.186604 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -578.357314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479373 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.003 local terms energy: -159.454629 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.779 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -571.260631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450169 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.001 local terms energy: -150.756662 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.211 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -550.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318209 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.280 local terms energy: -138.269175 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.806122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283947 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.001 local terms energy: -144.178794 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.176 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -479.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706392 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -128.025 Base-Backbone interact. energy: 1.293 local terms energy: -129.645203 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -457.774983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.159150 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.004 local terms energy: -126.768861 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 26.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -597.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110095 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.004 local terms energy: -161.756542 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -587.430482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704779 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.001 local terms energy: -166.715916 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -576.089648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212290 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.010 local terms energy: -151.871042 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.737 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -575.260869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527213 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.001 local terms energy: -143.544695 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -49.428 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -564.592024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.592024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736080 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.163 local terms energy: -156.203718 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.505 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -559.140035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492938 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.000 local terms energy: -143.094950 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.447071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499889 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.018 local terms energy: -141.004309 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -533.320136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.320136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769997 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.002 local terms energy: -140.637146 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.332 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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -465.736092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.715158 (E_RNA) where: Base-Base interactions energy: -340.817 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.069 local terms energy: -130.828780 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.014 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -464.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123218 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.397 local terms energy: -137.924212 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 30.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -595.839589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029017 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.253 local terms energy: -171.410867 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.468 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.404852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019890 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.124 local terms energy: -164.694130 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.406 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -574.779114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130388 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.003 local terms energy: -161.665156 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -567.017734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205004 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.001 local terms energy: -152.603289 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.726115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978904 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.071904 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -51.862 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -558.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216935 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.004 local terms energy: -142.002436 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -556.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.569632 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.001 local terms energy: -145.966856 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -531.054471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478237 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.054 local terms energy: -140.481503 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -486.415808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293875 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -123.725 Base-Backbone interact. energy: -1.839 local terms energy: -134.272409 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -38.642 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -470.446459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.446459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422571 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.153 local terms energy: -132.480517 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 23.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -595.186718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626912 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.043 local terms energy: -165.397960 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.057578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344684 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -170.892551 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -569.674170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079380 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.123 local terms energy: -153.829751 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836743 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.006 local terms energy: -160.101455 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -52.197 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.072854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602448 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.001 local terms energy: -158.767950 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.535 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -554.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340093 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.002 local terms energy: -154.913409 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -570.584247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212154 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.000 local terms energy: -158.013268 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.381 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: 418 Temperature: 1.250000 Total energy: -529.838595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.284997 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.005 local terms energy: -136.981350 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -486.813883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.813883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368440 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.031 local terms energy: -143.271381 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 21.555 (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: 418 Temperature: 1.350000 Total energy: -471.538416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.538416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.518050 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.424 local terms energy: -128.321821 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.980 (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/ID_50-591b1108_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -600.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197951 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -172.044462 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -585.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254570 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.318958 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -579.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950110 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.820136 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -577.107763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214595 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.255035 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.692 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -576.408403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720988 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.000 local terms energy: -168.053845 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -565.081767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279970 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.059 local terms energy: -147.894476 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -555.369575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684752 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.002 local terms energy: -155.101084 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -551.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327500 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -136.361682 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -493.255320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886333 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.001 local terms energy: -140.322311 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 22.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -463.348566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.348566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.348236 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -127.650 Base-Backbone interact. energy: 3.110 local terms energy: -131.242267 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809165 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.000 local terms energy: -175.528082 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -584.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184278 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.008 local terms energy: -156.753622 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -592.346237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503357 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.390094 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -581.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541431 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.003 local terms energy: -161.858669 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.410676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542276 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.491480 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -573.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399747 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.003 local terms energy: -157.803224 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.143 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -556.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237746 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.002 local terms energy: -152.308148 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -545.296043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926261 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.001 local terms energy: -149.100815 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.772 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: 420 Temperature: 1.300000 Total energy: -483.479423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.479423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.697390 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -130.805 Base-Backbone interact. energy: 1.883 local terms energy: -122.734873 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -477.922611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161303 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.039 local terms energy: -125.442276 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 24.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)